Diff of the two buildlogs: -- --- b1/build.log 2024-06-03 20:48:01.374113008 +0000 +++ b2/build.log 2024-06-03 21:58:01.071249270 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Mon Jun 3 07:02:07 -12 2024 -I: pbuilder-time-stamp: 1717441327 +I: Current time: Mon Jul 7 17:13:01 +14 2025 +I: pbuilder-time-stamp: 1751857981 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -39,52 +39,84 @@ dpkg-source: info: applying add-support-for-loong64.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/3144906/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/2128449/tmp/hooks/D01_modify_environment starting +debug: Running on codethink03-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Jul 7 03:13 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/2128449/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/2128449/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='arm64' - DEBIAN_FRONTEND='noninteractive' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="21" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.2.21(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='arm64' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='1461b766d1744c4389e89e8efeace56c' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='3144906' - PS1='# ' - PS2='> ' + INVOCATION_ID=0d9f4738a53d4a848df14025e7be9ec5 + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=2128449 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.lFQWSNw2/pbuilderrc_bgzG --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.lFQWSNw2/b1 --logfile b1/build.log gromacs_2024.2-1.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://192.168.101.4:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.lFQWSNw2/pbuilderrc_I4uB --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.lFQWSNw2/b2 --logfile b2/build.log gromacs_2024.2-1.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink02-arm64 6.1.0-21-cloud-arm64 #1 SMP Debian 6.1.90-1 (2024-05-03) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-21-cloud-arm64 #1 SMP Debian 6.1.90-1 (2024-05-03) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Jun 3 07:42 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3144906/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Jul 6 14:05 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/2128449/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -544,7 +576,7 @@ Get: 342 http://deb.debian.org/debian unstable/main arm64 texlive-latex-recommended all 2024.20240401-2 [8847 kB] Get: 343 http://deb.debian.org/debian unstable/main arm64 texlive-pictures all 2024.20240401-2 [17.0 MB] Get: 344 http://deb.debian.org/debian unstable/main arm64 texlive-latex-extra all 2024.20240401-2 [19.8 MB] -Fetched 427 MB in 2s (206 MB/s) +Fetched 427 MB in 4s (120 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package fonts-lato. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19750 files and directories currently installed.) @@ -1650,8 +1682,8 @@ Setting up tzdata (2024a-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon Jun 3 19:03:10 UTC 2024. -Universal Time is now: Mon Jun 3 19:03:10 UTC 2024. +Local time is now: Mon Jul 7 03:15:17 UTC 2025. +Universal Time is now: Mon Jul 7 03:15:17 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libfontenc1:arm64 (1:1.1.8-1) ... @@ -2140,7 +2172,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/gromacs-2024.2/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2024.2-1_source.changes +I: user script /srv/workspace/pbuilder/2128449/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/2128449/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/gromacs-2024.2/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../gromacs_2024.2-1_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2024.2-1 dpkg-buildpackage: info: source distribution unstable @@ -2364,8 +2400,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments --- Configuring done (27.5s) --- Generating done (0.6s) +-- Configuring done (28.2s) +-- Generating done (0.5s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.2/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake \ /build/reproducible-path/gromacs-2024.2 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.2-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_MPI=OFF -DGMX_DOUBLE=ON) @@ -2584,7 +2620,7 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments -- Configuring done (28.9s) --- Generating done (0.5s) +-- Generating done (0.6s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.2/build/basic-dp (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2024.2 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.2-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON) @@ -2808,8 +2844,8 @@ -- Python site-packages directory is /usr/lib/python./site-packages -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments --- Configuring done (29.0s) --- Generating done (0.6s) +-- Configuring done (36.0s) +-- Generating done (0.5s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.2/build/mpi (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2024.2 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.2-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMX_DOUBLE=ON) @@ -3031,7 +3067,7 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments --- Configuring done (27.2s) +-- Configuring done (34.9s) -- Generating done (0.6s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.2/build/mpi-dp touch configure-stamp @@ -3045,154 +3081,158 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/errhandler.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/tmpi_malloc.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/atomic.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/bwlzh.c +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/bwt.c -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/parser.cpp +cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/errhandler.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/abstractoption.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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release-version-info -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/atomic.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/lock.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/sparsematrix.cpp -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/optionsassigner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +[ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/gmx.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include 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'/build/reproducible-path/gromacs-2024.2/build/basic' -[ 3%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/optionsection.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -g -O2 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/behaviorcollection.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/filenameoption.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/filenameoptionmanager.cpp -[ 3%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/options.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 3%] Built target mdrun_objlib +[ 3%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_abf.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_alb.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/optionsassigner.cpp [ 3%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' @@ -3201,25 +3241,20 @@ /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/optionsection.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/optionsvisitor.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/scanner.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/treesupport.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pull.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_histogram.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' [ 3%] Built target scanner -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp 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-I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pullutil.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_histogram.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src 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CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_meta.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/transformationcoordinate.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_restraint.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pullcoordexpressionparser.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' [ 5%] Built target tng_io_obj +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_apath.cpp @@ -3227,12 +3262,17 @@ cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_coordnums.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' [ 7%] Built target options +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_distances.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_volmaps.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvardeps.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvargrid.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarmodule.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarparams.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' [ 9%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend @@ -3242,29 +3282,25 @@ /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvardeps.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvargrid.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarmodule.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/nr_jacobi.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include 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CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/reportgpuusage.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include 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CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/usergpuids.cpp /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -3280,19 +3316,19 @@ cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/energydata.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 9%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include 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/build/reproducible-path/gromacs-2024.2/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/referencetemperaturemanager.cpp @@ -3345,9 +3381,9 @@ cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS 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/build/reproducible-path/gromacs-2024.2/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/int64_to_int.cpp +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include 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/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/keyvaluetree.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include 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-isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/keyvaluetreemdpwriter.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/keyvaluetreetransform.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include 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/build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/logger.cpp @@ -4124,55 +4160,55 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd 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'/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/share/template /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/share/template /build/reproducible-path/gromacs-2024.2/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd 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'/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include 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CMakeFiles/template.dir/template.cpp.o.d -o CMakeFiles/template.dir/template.cpp.o -c /build/reproducible-path/gromacs-2024.2/share/template/template.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/integrator.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/mdmodule.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/interactions.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/mdsignals.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/session.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/session.cpp [ 92%] Built target gmx -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/molecules.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/particlesequencer.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/nbnxmsetuphelpers.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2024.2/api/nblib/particletype.cpp [ 94%] Built target template +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include 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-I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/topologyhelpers.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/topology.cpp @@ -4200,13 +4236,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 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api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/samples/methane-water-integration.cpp +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.2/build/basic/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' @@ -4228,154 +4264,155 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs 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'/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp 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'/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/parser.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/scanner.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/parser.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 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CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/scanner.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/lmfit/lmmin.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/errhandler.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/bwlzh.c +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/atomic.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/bwt.c make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/errhandler.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/lmfit/lmmin.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvar.cpp -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/eigensolver.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/abstractoption.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +[ 0%] Built target release-version-info +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/gmx.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/lock.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/energyterm.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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-isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem 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-isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/atomic.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/lock.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/pthreads.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/gmx_arpack.cpp cd 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/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/p2p_protocol.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/barrier.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 0%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/matrix.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/abstractsection.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/comm.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/reduce.cpp -[ 0%] Built target mdrun_objlib -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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'/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/optionsvisitor.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/treesupport.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 4%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvaratoms.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 4%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_abf.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/vals16.c -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/warnmalloc.c -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/widemuldiv.c -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_alb.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/xtc2.c +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/optionsection.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 0%] Built target linearalgebra +[ 4%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -4383,105 +4420,104 @@ /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/xtc3.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 4%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/lib/tng_io.c +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/optionsvisitor.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/treesupport.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_histogram.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 4%] Built target scanner -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/lib/md5.c +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pull.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 6%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_histogram.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pullutil.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_meta.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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&& /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 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/build/reproducible-path/gromacs-2024.2/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarmodule.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarproxy.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarproxy_system.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 8%] Built target pulling +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarproxy_tcl.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/taskassignment 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/computeglobalselement.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/modularsimulator.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 8%] Built target taskassignment +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include 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-fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/propagator.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 12%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include 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CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include 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/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/statepropagatordata.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include 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-fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/topologyholder.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 12%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' @@ -4531,11 +4567,11 @@ cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include 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-Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/keyvaluetreemdpwriter.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include 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-funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/keyvaluetreeserializer.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/keyvaluetreetransform.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src 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/build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/logger.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include 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/build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/loggerbuilder.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include 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/build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/message_string_collector.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/mpiinfo.cpp +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/niceheader.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/path.cpp.o -MF CMakeFiles/libgromacs.dir/utility/path.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/path.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/path.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/physicalnodecommunicator.cpp @@ -5311,11 +5347,11 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' @@ -5327,14 +5363,14 @@ cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/integrator.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/md.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/interactions.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/molecules.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/nbnxmsetuphelpers.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/mdmodule.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 95%] Built target gmx -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/status.cpp @@ -5365,17 +5401,17 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/samples/argon-forces-integration.cpp +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 @@ -5399,115 +5435,115 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 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src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/src/gtest-all.cc make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/src/gtest-all.cc -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +[ 0%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +[ 0%] Built target scanner +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +[ 2%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +[ 2%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +[ 4%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 1%] Built target tng_io_obj -[ 1%] Built target release-version-info -[ 1%] Built target lmfit_objlib -[ 1%] Built target mdrun_objlib -[ 2%] Built target options -[ 2%] Built target scanner -[ 2%] Built target energyanalysis -[ 2%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +[ 4%] Built target linearalgebra +[ 4%] Built target lmfit_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 5%] Built target thread_mpi +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +[ 5%] Built target options /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 5%] Built target energyanalysis make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 8%] Built target colvars_objlib -[ 9%] Built target pulling +[ 6%] Built target pulling +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +[ 9%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' @@ -5532,11 +5568,11 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' [ 63%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' @@ -5550,18 +5586,18 @@ [ 64%] Built target gmxapi [ 66%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' @@ -5625,91 +5661,78 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/testutils/tests 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src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 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src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem 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'/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 68%] Built target testutils-mpi-test +[ 68%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" @@ -5717,10 +5740,14 @@ /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/simulatorcomparison.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/calcvir.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/bias.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 68%] Built target testutils-test +[ 68%] Built target testutils-mpi-test /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" @@ -5728,27 +5755,29 @@ /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src 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/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/terminationhelper.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 68%] Built target nblib_test_infrastructure +[ 68%] Built target testutils-test /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/constr.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/arrayref.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/biassharing.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/colvars/tests/colvars.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 68%] Built target applied_forces-test +[ 68%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" @@ -5782,66 +5806,34 @@ /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/tests/bonded.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/biasstate.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/keyvaluetreetransform.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 68%] Built target nonbonded-fep-test +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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'/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/range.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/energydrifttracker.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 68%] Built target qmmm_applied_forces-test -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/energyoutput.cpp +[ 68%] Built target applied_forces-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" @@ -5849,16 +5841,12 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/expanded.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/template_mp.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" 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-Wl,-z,now "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF 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"CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 68%] Built target colvars_applied_forces-test +[ 68%] Built target qmmm_applied_forces-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" @@ -5866,9 +5854,24 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/tests/haloexchange_mpi.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/textreader.cpp +/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/kernel_test.cpp: In function 'std::pair gmx::test::{anonymous}::combineLJParams(real, real, real, real, LJCombinationRule)': +/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/kernel_test.cpp:186:80: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 186 | const LJCombinationRule ljCombinationRule) + | ^ +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/constrtestdata.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/tests/localatomsetmanager.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/kernelsetup.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/constrtestrunners.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/friction_metric.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 70%] Built target awh-test +[ 68%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" @@ -5876,14 +5879,14 @@ /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/textwriter.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/tests/pairs.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/kernelsetup.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' [ 70%] Built target domdec-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend @@ -5916,9 +5912,8 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/tests/clfftinitializer.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/tests/pmegathertest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 71%] Built target domdec-mpi-test +[ 70%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" @@ -5926,24 +5921,16 @@ /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make 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70%] Built target nbnxm-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/parrinellorahman.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 71%] Built target listed_forces-test +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/energydrifttracker.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/tests/mockhardwaretopology.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 72%] Built target utility-test +[ 71%] Built target awh-test /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" @@ -5966,13 +5953,16 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/energyoutput.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include 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src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/tests/device_stream_manager.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/tests/extents.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -MF CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/tests/hostallocator.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 74%] Built target fft-test +[ 71%] Built target colvars_applied_forces-test /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdtypes/tests 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/tests/extents.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" 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/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 74%] Built target mdrunutility-test-shared +[ 72%] Built target fft-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/updategroupscog.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" 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/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/densityfit.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/freeenergyparameters.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 77%] Built target mdlib-test +[ 72%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/tests/com.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/tests/device_management.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" 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"CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/bitmask64.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 77%] Built target onlinehelp-test +[ 72%] Built target hardware-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" @@ -6053,26 +6041,24 @@ /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/exponentialdistribution.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/densityfit.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/leapfrog.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 77%] Built target ewald-test +[ 72%] Built target listed_forces-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/tests/checkpointdata.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" 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/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/tests/forcebuffers.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/dofit.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" 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-isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/tests/checkpointdata.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/bitmask128.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/tests/pmesplinespreadtest.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/leapfrogtestdata.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 77%] Built target mdspan-test +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" @@ -6089,21 +6084,12 @@ /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory 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-I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/defaultinitializationallocator.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/seed.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/tests/pmetestcommon.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 77%] Built target gpu_utils-test +[ 72%] Built target timing-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" @@ -6123,16 +6119,16 @@ /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/topology/tests/atoms.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/tests/mshift.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/gausstransform.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/option.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/enumerationhelpers.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/tests/pbcenums.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/tabulatednormaldistribution.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 77%] Built target timing-test +[ 72%] Built target taskassignment-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" @@ -6140,10 +6136,20 @@ /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/tests/pull.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/settletestdata.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/option.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/tests/forcebuffers.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/settletestrunners.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/fixedcapacityvector.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/functions.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/tests/pme.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 77%] Built target taskassignment-test +[ 72%] Built target pbcutil-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" @@ -6152,38 +6158,29 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/base.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/optionsassigner.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/repeatingsection.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/seed.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external 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make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 77%] Built target pull-test +[ 72%] Built target ewald-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" @@ -6191,24 +6188,28 @@ /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/tests/entropy.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/compat/tests/pointers.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/scalar_math.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/updategroups.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 77%] Built target table-test +[ 72%] Built target pull-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/editconf.cpp -[ 77%] Built target pbcutil-test +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/updategroupscog.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/scalar.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/gausstransform.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/tests/gmx_chi.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +[ 72%] Built target compat-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -6216,33 +6217,47 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/densityfittingforce.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/listoflists.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/scalar_math.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/uniformrealdistribution.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/invertmatrix.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 77%] Built target compat-test +[ 72%] Built target mdtypes-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/genion.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock 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--verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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pdb2gmx1-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -6269,34 +6279,59 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 78%] Built target random-test +[ 74%] Built target random-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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"CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/strconvert.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -[ 78%] Built target gmxana-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +[ 74%] Built target pdb2gmx2-test +[ 77%] Built target mdlib-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/builder.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/topology/tests/topsort.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/stringutil.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/template_mp.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_floatingpoint_util.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/timeunitmanager.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 79%] Built target options-test +[ 77%] Built target pdb2gmx3-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" @@ -6304,6 +6339,15 @@ /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/tests/energyterm.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/textreader.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/treesupport.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/optimization.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 79%] Built target pdb2gmx2-test +[ 79%] Built target topology-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" @@ -6331,29 +6374,44 @@ 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-I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/tools/tests/make_ndx.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_integer.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_math.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 79%] Built target pdb2gmx3-test +[ 79%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/confio.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/tests/indexutil.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/paddedvector.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/vectypes.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/tools/tests/report_methods.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp +/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': +/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 169 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) + | ^~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_memory.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" 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../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 79%] Built target energyanalysis-test +[ 79%] Built target analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/compressed_x_output.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ 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src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/outputfiles.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF 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-/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external 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-I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd4_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd4_math.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/register.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/exactcontinuation.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/mimic.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 82%] Built target topology-test +[ 83%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" @@ -6417,43 +6469,33 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/multiple_time_stepping.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 83%] Built target math-test +[ 85%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/tngio.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/dispersion_correction.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/xvgio.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_memory.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/readir.cpp -[ 83%] Built target tool-test +[ 85%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" @@ -6461,24 +6503,34 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/ewaldsurfaceterm.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/orires.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/mrcdensitymap.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 83%] Built target mdrun-output-test +[ 85%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/nonbonded_bench.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/grompp.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/setbothtime.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/swapcoords.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem 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CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/normalmodes.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/freezegroups.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/orires.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 83%] Built target mdrun-modules-test +[ 85%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" @@ -6486,16 +6538,18 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/tpitest.cpp -cd 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/build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c 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/build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/normalmodes.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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Built target mdrun-single-rank-algorithms-test +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/rerun.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/settimestep.cpp +[ 85%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" @@ -6503,14 +6557,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/domain_decomposition.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/setatoms.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/solvate.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_vector_operations.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/termination.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 83%] Built target fileio-test +[ 85%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" @@ -6518,13 +6570,14 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/multisim.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/multisimtest.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/testmodule.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/rerun.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 83%] Built target mdrun-tpi-test -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/multisimtest.cpp +[ 86%] Built target math-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" @@ -6532,12 +6585,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/topdirs.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd4.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 83%] Built target minimize-test +[ 86%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" @@ -6545,17 +6594,14 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/setbothtime.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/replicaexchange.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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'/build/reproducible-path/gromacs-2024.2/build/basic' -[ 85%] Built target gmxpreprocess-test +[ 86%] Built target selection-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -6563,62 +6609,42 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include 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CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 85%] Built target mdrun-multisim-test +[ 86%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests 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/build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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"CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/testmodule.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 86%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 87%] Built target mdrun-multisim-replex-test +[ 87%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -6626,8 +6652,9 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/freeenergy.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/tngio.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 89%] Built target simd-test +[ 89%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -6635,12 +6662,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/pull.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/simple_mdrun.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 89%] Built target mdrun-mpi-pme-test +[ 89%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -6648,10 +6674,15 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/mimic.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 90%] Built target mdrun-test +[ 89%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -6659,23 +6690,23 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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"CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 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90%] Built target coordinateio-test +[ 89%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions_basic.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/virtualsites.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 90%] Built target mdrun-non-integrator-test +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions_constraints.cpp +[ 90%] Built target mdrun-multisim-replex-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" @@ -6683,6 +6714,18 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/restraint.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions_basic.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +[ 90%] Built target mdrun-rotation-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" @@ -6690,53 +6733,45 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory 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"CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions_constraints.cpp -[ 90%] Built target mdrun-multisim-replex-equivalence-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +[ 90%] Built target mdrun-non-integrator-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend +[ 90%] Built target mdrun-fep-test make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 91%] Built target workflow-details-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/integrator.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/box.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/runner.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 91%] Built target mdrun-fep-test +[ 90%] Built target fileio-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/tpr.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/tests/toputils.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 91%] Built target mdrun-rotation-test +[ 90%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" @@ -6744,71 +6779,71 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/interactions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 91%] Built target mdrun-coordination-basic-test +[ 90%] Built target mdrun-coordination-coupling-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/bondtypes.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include 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/build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/interactions.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 91%] Built target mdrun-vsites-test +[ 90%] Built target mdrun-coordination-constraints-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/util/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/util/tests /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/util/tests/setup.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 93%] Built target mdrun-pull-test +[ 91%] Built target mdrun-pull-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o 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/usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 93%] Built target mdrun-coordination-coupling-test +[ 91%] Built target mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 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/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 93%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/nbkernelsystem.cpp +[ 93%] Built target workflow-details-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" @@ -6816,11 +6851,14 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/tests/analysisdata.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/util/tests/traits.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 93%] Built target mdrun-simulator-comparison-test +[ 93%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -6828,113 +6866,105 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/particletype.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/util/tests/traits.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/nbkernelsystem.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +[ 93%] Built target mdrun-vsites-test cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/helpers.cpp -[ 93%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' [ 93%] Built target nblib-util-test cd 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp 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-I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/molecules.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/simstate.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' [ 93%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +[ 93%] Built target nblib-integrator-test cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/kernels.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/system.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' [ 94%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 94%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests/filenm.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/typetests.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/tests/lifetime.cpp +cd 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/pairdist.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 95%] Built target commandline-test cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/rdf.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/sasa.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/select.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +[ 95%] Built target commandline-test cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/scattering.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/unionfind.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" 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/usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 -[ 97%] Built target nblib-listed-forces-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 98%] Built target nblib-setup-test +[ 97%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -6943,7 +6973,13 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 98%] Built target nblib-tests +[ 97%] Built target nblib-tests +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +[ 97%] Built target analysisdata-test +cd /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" 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-7013,7 +7049,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2058583615 +1: Setting the LD random seed to -306414595 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7036,10 +7072,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.5 +1: Time: 0.002 0.001 192.7 1: (ns/day) (hour/ns) -1: Performance: 528.464 0.045 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (176 ms) +1: Performance: 432.634 0.055 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (179 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7071,7 +7107,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 1542451197 +1: Setting the LD random seed to -673316865 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7094,10 +7130,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 187.7 +1: Time: 0.001 0.001 187.3 1: (ns/day) (hour/ns) -1: Performance: 886.213 0.027 -1: [ OK ] GmxApiTest.RunnerBasicMD (154 ms) +1: Performance: 844.953 0.028 +1: [ OK ] GmxApiTest.RunnerBasicMD (161 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7133,7 +7169,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -1074402826 +1: Setting the LD random seed to 1810855612 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7158,7 +7194,7 @@ 1: Core t (s) Wall t (s) (%) 1: Time: 0.002 0.001 192.1 1: (ns/day) (hour/ns) -1: Performance: 3837.739 0.006 +1: Performance: 3590.233 0.007 1: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7176,10 +7212,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.7 +1: Time: 0.002 0.001 192.3 1: (ns/day) (hour/ns) -1: Performance: 3678.190 0.007 -1: [ OK ] GmxApiTest.RunnerReinitialize (152 ms) +1: Performance: 3546.544 0.007 +1: [ OK ] GmxApiTest.RunnerReinitialize (155 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7211,7 +7247,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2073952190 +1: Setting the LD random seed to -1730628 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7234,9 +7270,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 187.3 +1: Time: 0.002 0.001 191.7 1: (ns/day) (hour/ns) -1: Performance: 913.276 0.026 +1: Performance: 529.650 0.045 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -7275,11 +7311,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 192.0 +1: Time: 0.001 0.001 191.7 1: (ns/day) (hour/ns) -1: Performance: 926.830 0.026 +1: Performance: 822.691 0.029 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (148 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (158 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -7313,7 +7349,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -616597586 +1: Setting the LD random seed to -1669341314 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7339,9 +7375,9 @@ 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 189.2 +1: Time: 0.001 0.001 188.5 1: (ns/day) (hour/ns) -1: Performance: 1228.800 0.020 +1: Performance: 1257.620 0.019 1: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -7359,10 +7395,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 185.5 +1: Time: 0.001 0.001 186.2 1: (ns/day) (hour/ns) -1: Performance: 639.376 0.038 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (155 ms) +1: Performance: 600.330 0.040 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (165 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7381,7 +7417,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to 1736175598 +1: Setting the LD random seed to -551551076 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7400,17 +7436,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (137 ms) +1: [ OK ] GmxApiTest.SystemConstruction (142 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (925 ms total) +1: [----------] 9 tests from GmxApiTest (964 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (941 ms total) +1: [==========] 9 tests from 1 test suite ran. (980 ms total) 1: [ PASSED ] 9 tests. - 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 0.98 sec + 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 1.02 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -7438,7 +7474,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to 2011150335 +2: Setting the LD random seed to -67834437 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7457,7 +7493,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (167 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (165 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -7476,7 +7512,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -539058193 +2: Setting the LD random seed to -872966145 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7495,13 +7531,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (129 ms) +2: [ OK ] GmxApiTest.CreateApiWorkflow (132 ms) 2: [----------] 2 tests from GmxApiTest (297 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (313 ms total) +2: [==========] 2 tests from 1 test suite ran. (310 ms total) 2: [ PASSED ] 2 tests. - 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.34 sec + 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.33 sec test 3 Start 3: NbLibListedForcesTests @@ -7526,8 +7562,8 @@ 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (11 ms) -3: [----------] 8 tests from NBlibTest (12 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (30 ms) +3: [----------] 8 tests from NBlibTest (31 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -7665,9 +7701,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (15 ms total) +3: [==========] 44 tests from 22 test suites ran. (35 ms total) 3: [ PASSED ] 44 tests. - 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec + 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.06 sec test 4 Start 4: NbLibSamplesTestArgon @@ -7875,7 +7911,7 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (3 ms total) +7: [==========] 57 tests from 3 test suites ran. (4 ms total) 7: [ PASSED ] 57 tests. 7/87 Test #7: NbLibSetupTests ........................... Passed 0.04 sec test 8 @@ -7920,7 +7956,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (9 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (8 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -7964,7 +8000,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (6 ms) +8: [ OK ] TprReaderTest.Spc2Reads (5 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -7998,7 +8034,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (6 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -8033,12 +8069,12 @@ 8: 8: This run will generate roughly 0 Mb of data 8: [ OK ] TprReaderTest.FCfromTprDataWorks (6 ms) -8: [----------] 4 tests from TprReaderTest (29 ms total) +8: [----------] 4 tests from TprReaderTest (26 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (46 ms total) +8: [==========] 4 tests from 1 test suite ran. (41 ms total) 8: [ PASSED ] 4 tests. - 8/87 Test #8: NbLibTprTests ............................. Passed 0.07 sec + 8/87 Test #8: NbLibTprTests ............................. Passed 0.06 sec test 9 Start 9: NbLibIntegrationTests @@ -8055,7 +8091,7 @@ 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect 9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect -9: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (1 ms) +9: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect 9: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ExpectedNumberOfForces @@ -8091,7 +8127,7 @@ 9: [----------] 20 tests from NBlibTest (8 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (9 ms total) +9: [==========] 20 tests from 1 test suite ran. (8 ms total) 9: [ PASSED ] 20 tests. 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.03 sec test 10 @@ -8211,7 +8247,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 34 tests from ReferenceDataTest (6 ms total) +11: [----------] 34 tests from ReferenceDataTest (7 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -8253,7 +8289,7 @@ 11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 59 tests from 5 test suites ran. (11 ms total) +11: [==========] 59 tests from 5 test suites ran. (12 ms total) 11: [ PASSED ] 59 tests. 11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.03 sec test 12 @@ -8925,7 +8961,7 @@ 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -13: [----------] 7 tests from TreeValueTransformTest (0 ms total) +13: [----------] 7 tests from TreeValueTransformTest (1 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -9248,7 +9284,7 @@ 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) +13: [----------] 11 tests from WithInputPaths/PathSearchTest (1 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -9446,7 +9482,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (10 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (13 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -9464,9 +9500,9 @@ 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (11 ms total) +15: [==========] 78 tests from 2 test suites ran. (14 ms total) 15: [ PASSED ] 78 tests. -15/87 Test #15: GmxlibTests ............................... Passed 0.04 sec +15/87 Test #15: GmxlibTests ............................... Passed 0.05 sec test 16 Start 16: MdlibUnitTest @@ -9627,8 +9663,8 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms) -16: [----------] 14 tests from WithParameters/ConstraintsTest (15 ms total) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (6 ms) +16: [----------] 14 tests from WithParameters/ConstraintsTest (16 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 @@ -9644,13 +9680,13 @@ 16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) @@ -9663,7 +9699,7 @@ 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (14 ms total) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (15 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -9826,7 +9862,7 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) 16: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) @@ -10112,7 +10148,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (4 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (5 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -11559,9 +11595,9 @@ 16: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 999 tests from 25 test suites ran. (77 ms total) +16: [==========] 999 tests from 25 test suites ran. (80 ms total) 16: [ PASSED ] 999 tests. -16/87 Test #16: MdlibUnitTest ............................. Passed 0.18 sec +16/87 Test #16: MdlibUnitTest ............................. Passed 0.19 sec test 17 Start 17: AwhTest @@ -11581,27 +11617,27 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (0 ms) -17: [----------] 1 test from BiasTest (0 ms total) +17: [ OK ] BiasTest.DetectsCovering (1 ms) +17: [----------] 1 test from BiasTest (1 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood -17: [ OK ] biasGridTest.neighborhood (0 ms) -17: [----------] 1 test from biasGridTest (0 ms total) +17: [ OK ] biasGridTest.neighborhood (2 ms) +17: [----------] 1 test from biasGridTest (2 ms total) 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks 17: [ OK ] BiasSharingTest.SharingWorks (1 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (3 ms) -17: [----------] 2 tests from BiasSharingTest (4 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (4 ms) +17: [----------] 2 tests from BiasSharingTest (5 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (2 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (4 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) +17: [----------] 2 tests from BiasFepLambdaStateTest (5 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -11620,7 +11656,7 @@ 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (3 ms total) +17: [----------] 8 tests from WithParameters/BiasTest (7 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -11636,14 +11672,14 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (9 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (7 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (6 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (18 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (6 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (32 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -11651,13 +11687,13 @@ 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (11 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (14 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (14 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (17 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (45 ms total) +17: [==========] 27 tests from 10 test suites ran. (74 ms total) 17: [ PASSED ] 27 tests. -17/87 Test #17: AwhTest ................................... Passed 0.06 sec +17/87 Test #17: AwhTest ................................... Passed 0.10 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -11762,7 +11798,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -19: Setting the LD random seed to 1609538427 +19: Setting the LD random seed to -1376621197 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11798,7 +11834,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -19: Setting the LD random seed to -675414794 +19: Setting the LD random seed to -631276833 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11809,7 +11845,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (5 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (4 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -11834,7 +11870,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -19: Setting the LD random seed to 1574331895 +19: Setting the LD random seed to -772562945 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11845,7 +11881,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (5 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (4 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -11870,7 +11906,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -19: Setting the LD random seed to 1781251959 +19: Setting the LD random seed to -694983073 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -11890,7 +11926,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (14 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (11 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -11926,7 +11962,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -19: Setting the LD random seed to -67175945 +19: Setting the LD random seed to -38298147 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -11948,7 +11984,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (13 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (11 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -11972,7 +12008,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -19: Setting the LD random seed to -557243177 +19: Setting the LD random seed to -1345841 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -11984,8 +12020,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (4 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (50 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (41 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -12019,9 +12055,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (53 ms total) +19: [==========] 21 tests from 5 test suites ran. (43 ms total) 19: [ PASSED ] 21 tests. -19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.07 sec +19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.06 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -12055,7 +12091,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -20: Setting the LD random seed to 1995389875 +20: Setting the LD random seed to -1077979215 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12066,7 +12102,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (4 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (8 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -12091,7 +12127,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -20: Setting the LD random seed to -100992001 +20: Setting the LD random seed to -67606 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12102,7 +12138,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (5 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (11 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -12127,7 +12163,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -20: Setting the LD random seed to -1654865 +20: Setting the LD random seed to 2066478943 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12138,7 +12174,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (4 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (8 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -12163,7 +12199,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -20: Setting the LD random seed to -1077969026 +20: Setting the LD random seed to -1284514371 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12174,8 +12210,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (4 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (19 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (7 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (35 ms total) 20: 20: [----------] 1 test from ColvarsTest 20: [ RUN ] ColvarsTest.ForceProviderLackingInputThrows @@ -12215,7 +12251,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -20: Setting the LD random seed to -142737556 +20: Setting the LD random seed to -279117826 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12226,8 +12262,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (4 ms) -20: [----------] 5 tests from ColvarsOptionsTest (4 ms total) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (6 ms) +20: [----------] 5 tests from ColvarsOptionsTest (6 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -12256,7 +12292,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -20: Setting the LD random seed to -17047585 +20: Setting the LD random seed to -539492361 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12267,7 +12303,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (4 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (6 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -12292,7 +12328,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -20: Setting the LD random seed to -714414498 +20: Setting the LD random seed to -20971553 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12303,7 +12339,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (5 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -12328,7 +12364,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -20: Setting the LD random seed to -1208786945 +20: Setting the LD random seed to 446684043 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12339,7 +12375,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (8 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (22 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -12364,7 +12400,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -20: Setting the LD random seed to -162529481 +20: Setting the LD random seed to -352976964 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -12385,12 +12421,12 @@ 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (29 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (47 ms total) +20: [----------] 5 tests from ColvarsForceProviderTest (63 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 15 tests from 4 test suites ran. (71 ms total) +20: [==========] 15 tests from 4 test suites ran. (106 ms total) 20: [ PASSED ] 15 tests. -20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.09 sec +20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.13 sec test 21 Start 21: AppliedForcesUnitTest @@ -12469,7 +12505,7 @@ 22: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/23 22: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -22: [----------] 24 tests from Bond/ListedForcesTest (4 ms total) +22: [----------] 24 tests from Bond/ListedForcesTest (6 ms total) 22: 22: [----------] 33 tests from Angle/ListedForcesTest 22: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -12538,7 +12574,7 @@ 22: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/32 22: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -22: [----------] 33 tests from Angle/ListedForcesTest (6 ms total) +22: [----------] 33 tests from Angle/ListedForcesTest (8 ms total) 22: 22: [----------] 18 tests from Dihedral/ListedForcesTest 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -12577,7 +12613,7 @@ 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total) +22: [----------] 18 tests from Dihedral/ListedForcesTest (4 ms total) 22: 22: [----------] 12 tests from Polarize/ListedForcesTest 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -12643,7 +12679,7 @@ 22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 22: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) +22: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 22: 22: [----------] 3 tests from BondZeroLength/ListedForcesTest 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -12688,7 +12724,7 @@ 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) 22: 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -12712,9 +12748,9 @@ 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 132 tests from 9 test suites ran. (19 ms total) +22: [==========] 132 tests from 9 test suites ran. (28 ms total) 22: [ PASSED ] 132 tests. -22/87 Test #22: ListedForcesTest .......................... Passed 0.04 sec +22/87 Test #22: ListedForcesTest .......................... Passed 0.06 sec test 23 Start 23: NbnxmTests @@ -12768,13 +12804,13 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (5 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (6 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (6 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (6 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (5 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB @@ -12804,37 +12840,37 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (5 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (5 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (5 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (5 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (5 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (1 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (1 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (1 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB @@ -12850,7 +12886,7 @@ 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch @@ -12872,7 +12908,7 @@ 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone @@ -12880,10 +12916,10 @@ 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) -23: [----------] 60 tests from NbnxmKernelTest (122 ms total) +23: [----------] 60 tests from NbnxmKernelTest (136 ms total) 23: 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 23: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -12893,9 +12929,9 @@ 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 80 tests from 3 test suites ran. (123 ms total) +23: [==========] 80 tests from 3 test suites ran. (137 ms total) 23: [ PASSED ] 80 tests. -23/87 Test #23: NbnxmTests ................................ Passed 0.15 sec +23/87 Test #23: NbnxmTests ................................ Passed 0.17 sec test 24 Start 24: CommandLineUnitTests @@ -12906,7 +12942,7 @@ 24: [----------] Global test environment set-up. 24: [----------] 3 tests from CommandLineHelpModuleTest 24: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (1 ms) +24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) 24: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 24: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 24: [ RUN ] CommandLineHelpModuleTest.ExportsHelp @@ -12928,7 +12964,7 @@ 24: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 24: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -24: [----------] 7 tests from CommandLineHelpWriterTest (2 ms total) +24: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 24: 24: [----------] 6 tests from CommandLineModuleManagerTest 24: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -13100,13 +13136,13 @@ 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (1 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (1 ms) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -26: [----------] 4 tests from HaloExchangeTest (5 ms total) +26: [----------] 4 tests from HaloExchangeTest (3 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 4 tests from 1 test suite ran. (5 ms total) +26: [==========] 4 tests from 1 test suite ran. (3 ms total) 26: [ PASSED ] 4 tests. 26/87 Test #26: DomDecMpiTests ............................ Passed 0.04 sec test 27 @@ -13146,13 +13182,13 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -13166,9 +13202,9 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -13186,7 +13222,7 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -13204,7 +13240,7 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -13220,9 +13256,9 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -13236,11 +13272,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -13308,7 +13344,7 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread @@ -13349,7 +13385,7 @@ 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -27: [----------] 108 tests from Pme_SplineAndSpreadTest (79 ms total) +27: [----------] 108 tests from Pme_SplineAndSpreadTest (97 ms total) 27: 27: [----------] 64 tests from Pme_SolveTest 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14276,7 +14312,7 @@ 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -27: [----------] 72 tests from Pme_GatherTest (8 ms total) +27: [----------] 72 tests from Pme_GatherTest (9 ms total) 27: 27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -14307,7 +14343,7 @@ 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 @@ -14340,10 +14376,10 @@ 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (17 ms total) +27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (18 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 407 tests from 9 test suites ran. (128 ms total) +27: [==========] 407 tests from 9 test suites ran. (148 ms total) 27: [ PASSED ] 311 tests. 27: [ SKIPPED ] 96 tests, listed below: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14442,7 +14478,7 @@ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -27/87 Test #27: EwaldUnitTests ............................ Passed 0.16 sec +27/87 Test #27: EwaldUnitTests ............................ Passed 0.19 sec test 28 Start 28: FFTUnitTests @@ -14453,15 +14489,15 @@ 28: [----------] Global test environment set-up. 28: [----------] 2 tests from ManyFFTTest 28: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) +28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (2 ms) 28: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (5 ms) -28: [----------] 2 tests from ManyFFTTest (11 ms total) +28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (3 ms) +28: [----------] 2 tests from ManyFFTTest (6 ms total) 28: 28: [----------] 1 test from FFTTest 28: [ RUN ] FFTTest.Real2DLength18_15Test -28: [ OK ] FFTTest.Real2DLength18_15Test (2 ms) -28: [----------] 1 test from FFTTest (2 ms total) +28: [ OK ] FFTTest.Real2DLength18_15Test (1 ms) +28: [----------] 1 test from FFTTest (1 ms total) 28: 28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -14471,7 +14507,7 @@ 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 @@ -14481,10 +14517,10 @@ 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (3 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (1 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (3 ms) -28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (12 ms total) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (2 ms) +28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (7 ms total) 28: 28: [----------] 2 tests from Works/ParameterizedFFTTest3D 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 @@ -14494,9 +14530,9 @@ 28: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 15 tests from 4 test suites ran. (27 ms total) +28: [==========] 15 tests from 4 test suites ran. (16 ms total) 28: [ PASSED ] 15 tests. -28/87 Test #28: FFTUnitTests .............................. Passed 0.06 sec +28/87 Test #28: FFTUnitTests .............................. Passed 0.04 sec test 29 Start 29: GpuUtilsUnitTests @@ -14702,7 +14738,7 @@ 29: [----------] Global test environment tear-down 29: [==========] 64 tests from 22 test suites ran. (1 ms total) 29: [ PASSED ] 64 tests. -29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.03 sec +29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.04 sec test 30 Start 30: HardwareUnitTests @@ -14718,14 +14754,14 @@ 30: 30: [----------] 4 tests from HardwareTopologyTest 30: [ RUN ] HardwareTopologyTest.Execute -30: [ OK ] HardwareTopologyTest.Execute (16 ms) +30: [ OK ] HardwareTopologyTest.Execute (17 ms) 30: [ RUN ] HardwareTopologyTest.HwlocExecute -30: [ OK ] HardwareTopologyTest.HwlocExecute (14 ms) +30: [ OK ] HardwareTopologyTest.HwlocExecute (13 ms) 30: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency 30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (12 ms) 30: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (19 ms) -30: [----------] 4 tests from HardwareTopologyTest (62 ms total) +30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (11 ms) +30: [----------] 4 tests from HardwareTopologyTest (54 ms total) 30: 30: [----------] 1 test from DevicesManagerTest 30: [ RUN ] DevicesManagerTest.Serialization @@ -14734,7 +14770,7 @@ 30: 30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (2 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -14743,20 +14779,20 @@ 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (6 ms total) +30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) 30: 30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (2 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (1 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (6 ms total) +30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) 30: 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 @@ -14767,7 +14803,7 @@ 30: 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 30: 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest @@ -14777,13 +14813,13 @@ 30: 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 30: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 21 tests from 9 test suites ran. (83 ms total) +30: [==========] 21 tests from 9 test suites ran. (68 ms total) 30: [ PASSED ] 21 tests. -30/87 Test #30: HardwareUnitTests ......................... Passed 0.11 sec +30/87 Test #30: HardwareUnitTests ......................... Passed 0.09 sec test 31 Start 31: MathUnitTests @@ -14882,9 +14918,9 @@ 31: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 31: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (23 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (15 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (18 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (15 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -14893,7 +14929,7 @@ 31: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 31: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -31: [----------] 14 tests from DensitySimilarityTest (44 ms total) +31: [----------] 14 tests from DensitySimilarityTest (33 ms total) 31: 31: [----------] 6 tests from StructureSimilarityTest 31: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -15176,10 +15212,10 @@ 31: 31: [----------] 2 tests from NelderMead 31: [ RUN ] NelderMead.Optimizes2DFunctionCorrectly -31: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (15 ms) +31: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (14 ms) 31: [ RUN ] NelderMead.Optimizes3DFunctorCorrectly 31: [ OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms) -31: [----------] 2 tests from NelderMead (15 ms total) +31: [----------] 2 tests from NelderMead (14 ms total) 31: 31: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator 31: [ RUN ] PaddedVectorTest/0.DefaultConstructorWorks @@ -15515,9 +15551,9 @@ 31: [----------] 40 tests from RVecTest (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 304 tests from 38 test suites ran. (62 ms total) +31: [==========] 304 tests from 38 test suites ran. (50 ms total) 31: [ PASSED ] 304 tests. -31/87 Test #31: MathUnitTests ............................. Passed 0.09 sec +31/87 Test #31: MathUnitTests ............................. Passed 0.07 sec test 32 Start 32: MdrunUtilityUnitTests @@ -15574,10 +15610,10 @@ 32: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 32: NOTE: Affinity setting for 1/2 threads failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -32: [----------] 17 tests from ThreadAffinityTest (1 ms total) +32: [----------] 17 tests from ThreadAffinityTest (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 2 test suites ran. (1 ms total) +32: [==========] 21 tests from 2 test suites ran. (2 ms total) 32: [ PASSED ] 21 tests. 32/87 Test #32: MdrunUtilityUnitTests ..................... Passed 0.01 sec test 33 @@ -15590,18 +15626,18 @@ 33: [----------] Global test environment set-up. 33: [----------] 6 tests from ThreadAffinityMultiRankTest 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (2 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (3 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (2 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes 33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (6 ms) +33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (1 ms) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -33: [----------] 6 tests from ThreadAffinityMultiRankTest (14 ms total) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (1 ms) +33: [----------] 6 tests from ThreadAffinityMultiRankTest (9 ms total) 33: 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly @@ -15609,21 +15645,21 @@ 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly 33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (20 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly 33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (2 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (1 ms) -33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (28 ms total) +33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (11 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 13 tests from 2 test suites ran. (42 ms total) +33: [==========] 13 tests from 2 test suites ran. (20 ms total) 33: [ PASSED ] 13 tests. -33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.06 sec +33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.04 sec test 34 Start 34: MDSpanTests @@ -15755,8 +15791,8 @@ 35: [ RUN ] CheckpointDataTest.SingleDataTest 35: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) 35: [ RUN ] CheckpointDataTest.MultiDataTest -35: [ OK ] CheckpointDataTest.MultiDataTest (2 ms) -35: [----------] 2 tests from CheckpointDataTest (3 ms total) +35: [ OK ] CheckpointDataTest.MultiDataTest (5 ms) +35: [----------] 2 tests from CheckpointDataTest (6 ms total) 35: 35: [----------] 7 tests from ForceBuffers 35: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -15909,7 +15945,7 @@ 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 35: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) +35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (2 ms total) 35: 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 35: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -15945,9 +15981,9 @@ 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 97 tests from 7 test suites ran. (4 ms total) +35: [==========] 97 tests from 7 test suites ran. (8 ms total) 35: [ PASSED ] 97 tests. -35/87 Test #35: MdtypesUnitTest ........................... Passed 0.02 sec +35/87 Test #35: MdtypesUnitTest ........................... Passed 0.03 sec test 36 Start 36: OnlineHelpUnitTests @@ -15969,7 +16005,7 @@ 36: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 36: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 36: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -36: [----------] 6 tests from TextTableFormatterTest (0 ms total) +36: [----------] 6 tests from TextTableFormatterTest (1 ms total) 36: 36: [----------] 3 tests from HelpManagerTest 36: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -16013,9 +16049,9 @@ 36: [----------] 11 tests from HelpWriterContextTest (1 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 4 test suites ran. (3 ms total) +36: [==========] 22 tests from 4 test suites ran. (4 ms total) 36: [ PASSED ] 22 tests. -36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.02 sec +36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.03 sec test 37 Start 37: OptionsUnitTests @@ -16301,9 +16337,9 @@ 37: [----------] 7 tests from TreeValueSupportTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 111 tests from 18 test suites ran. (3 ms total) +37: [==========] 111 tests from 18 test suites ran. (6 ms total) 37: [ PASSED ] 111 tests. -37/87 Test #37: OptionsUnitTests .......................... Passed 0.02 sec +37/87 Test #37: OptionsUnitTests .......................... Passed 0.03 sec test 38 Start 38: PbcutilUnitTest @@ -16399,12 +16435,12 @@ 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (4 ms total) +38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (8 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 37 tests from 5 test suites ran. (5 ms total) +38: [==========] 37 tests from 5 test suites ran. (9 ms total) 38: [ PASSED ] 37 tests. -38/87 Test #38: PbcutilUnitTest ........................... Passed 0.02 sec +38/87 Test #38: PbcutilUnitTest ........................... Passed 0.03 sec test 39 Start 39: RandomUnitTests @@ -16551,7 +16587,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 1 test from 1 test suite ran. (0 ms total) 40: [ PASSED ] 1 test. -40/87 Test #40: RestraintTests ............................ Passed 0.01 sec +40/87 Test #40: RestraintTests ............................ Passed 0.02 sec test 41 Start 41: TableUnitTests @@ -16574,7 +16610,7 @@ 41: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (1 ms) 41: [ RUN ] SplineTableTest/0.TwoFunctions -41: [ OK ] SplineTableTest/0.TwoFunctions (20 ms) +41: [ OK ] SplineTableTest/0.TwoFunctions (19 ms) 41: [ RUN ] SplineTableTest/0.ThreeFunctions 41: [ OK ] SplineTableTest/0.ThreeFunctions (17 ms) 41: [ RUN ] SplineTableTest/0.Simd @@ -16599,7 +16635,7 @@ 41: [ RUN ] SplineTableTest/1.TwoFunctions 41: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) 41: [ RUN ] SplineTableTest/1.ThreeFunctions -41: [ OK ] SplineTableTest/1.ThreeFunctions (2 ms) +41: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) 41: [ RUN ] SplineTableTest/1.Simd 41: [ OK ] SplineTableTest/1.Simd (0 ms) 41: [ RUN ] SplineTableTest/1.SimdTwoFunctions @@ -16714,7 +16750,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) +44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (6 ms) 44: [ RUN ] IndexTest.WriteIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -16726,7 +16762,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteIndexWorks (1 ms) +44: [ OK ] IndexTest.WriteIndexWorks (3 ms) 44: [ RUN ] IndexTest.WriteAndReadIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -16738,8 +16774,8 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -44: [----------] 3 tests from IndexTest (5 ms total) +44: [ OK ] IndexTest.WriteAndReadIndexWorks (3 ms) +44: [----------] 3 tests from IndexTest (13 ms total) 44: 44: [----------] 4 tests from MtopTest 44: [ RUN ] MtopTest.RangeBasedLoop @@ -16786,7 +16822,7 @@ 44: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 44: [ RUN ] StringTableTest.CanCopyToLegacyTable 44: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -44: [----------] 13 tests from StringTableTest (0 ms total) +44: [----------] 13 tests from StringTableTest (1 ms total) 44: 44: [----------] 6 tests from LegacySymtabTest 44: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -17033,15 +17069,15 @@ 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (5 ms total) +44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (11 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 153 tests from 10 test suites ran. (12 ms total) +44: [==========] 153 tests from 10 test suites ran. (27 ms total) 44: [ PASSED ] 153 tests. 44: 44: YOU HAVE 1 DISABLED TEST 44: -44/87 Test #44: TopologyTest .............................. Passed 0.03 sec +44/87 Test #44: TopologyTest .............................. Passed 0.05 sec test 45 Start 45: PullTest @@ -17076,7 +17112,7 @@ 45: [----------] Global test environment tear-down 45: [==========] 10 tests from 1 test suite ran. (0 ms total) 45: [ PASSED ] 10 tests. -45/87 Test #45: PullTest .................................. Passed 0.01 sec +45/87 Test #45: PullTest .................................. Passed 0.02 sec test 46 Start 46: SimdUnitTests @@ -17509,7 +17545,7 @@ 46: [ RUN ] SimdMathTest.sin 46: [ OK ] SimdMathTest.sin (1 ms) 46: [ RUN ] SimdMathTest.cos -46: [ OK ] SimdMathTest.cos (1 ms) +46: [ OK ] SimdMathTest.cos (0 ms) 46: [ RUN ] SimdMathTest.tan 46: [ OK ] SimdMathTest.tan (1 ms) 46: [ RUN ] SimdMathTest.asin @@ -17563,7 +17599,7 @@ 46: [ RUN ] SimdMathTest.cosSingleAccuracy 46: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.tanSingleAccuracy -46: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.asinSingleAccuracy 46: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.acosSingleAccuracy @@ -17576,7 +17612,7 @@ 46: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 46: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -46: [----------] 56 tests from SimdMathTest (43 ms total) +46: [----------] 56 tests from SimdMathTest (37 ms total) 46: 46: [----------] 1 test from EmptyArrayRefTest 46: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -17728,7 +17764,7 @@ 46: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 288 tests from 22 test suites ran. (45 ms total) +46: [==========] 288 tests from 22 test suites ran. (41 ms total) 46: [ PASSED ] 288 tests. 46/87 Test #46: SimdUnitTests ............................. Passed 0.07 sec test 47 @@ -17778,7 +17814,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 9 tests from 6 test suites ran. (0 ms total) 47: [ PASSED ] 9 tests. -47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.01 sec +47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.02 sec test 48 Start 48: GmxAnaTest @@ -17815,7 +17851,7 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithAll (423 ms) +48: [ OK ] GmxChiTest.gmxchiWorksWithAll (436 ms) 48: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 48: Analyzing from residue 2 to residue 6 48: 5 residues with dihedrals found @@ -17830,8 +17866,8 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (200 ms) -48: [----------] 2 tests from GmxChiTest (693 ms total) +48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (201 ms) +48: [----------] 2 tests from GmxChiTest (708 ms total) 48: 48: [----------] 10 tests from MindistTest 48: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -17955,7 +17991,7 @@ 48: Selected 5: 'atoms123' 48: Special case: making distance matrix between all atoms in group atoms123 48: [ OK ] MindistTest.matrixWorks (0 ms) -48: [----------] 10 tests from MindistTest (9 ms total) +48: [----------] 10 tests from MindistTest (10 ms total) 48: 48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -18025,7 +18061,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18072,7 +18108,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (0 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18119,7 +18155,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18143,12 +18179,12 @@ 48: 48: Selected 0: 'System' 48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (10 ms total) +48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (9 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 29 tests from 4 test suites ran. (713 ms total) +48: [==========] 29 tests from 4 test suites ran. (729 ms total) 48: [ PASSED ] 29 tests. -48/87 Test #48: GmxAnaTest ................................ Passed 0.74 sec +48/87 Test #48: GmxAnaTest ................................ Passed 0.75 sec test 49 Start 49: GmxPreprocessTests @@ -18178,7 +18214,7 @@ 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 49: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -49: [----------] 4 tests from GenconfTest (2 ms total) +49: [----------] 4 tests from GenconfTest (1 ms total) 49: 49: [----------] 2 tests from GenionTest 49: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -18228,7 +18264,7 @@ 49: Replacing solvent molecule 155 (atom 465) with CL 49: Replacing solvent molecule 99 (atom 297) with CL 49: -49: Setting the LD random seed to -811137159 +49: Setting the LD random seed to -538976841 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -18246,7 +18282,7 @@ 49: Will try to add 4 NA ions and 4 CL ions. 49: Select a continuous group of solvent molecules 49: Selected 1: 'Water' -49: [ OK ] GenionTest.HighConcentrationIonPlacement (144 ms) +49: [ OK ] GenionTest.HighConcentrationIonPlacement (148 ms) 49: [ RUN ] GenionTest.NoIonPlacement 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -18278,7 +18314,7 @@ 49: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 49: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 49: No ions to add, will just copy input configuration. -49: Setting the LD random seed to 2146885406 +49: Setting the LD random seed to -103616273 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -18293,8 +18329,8 @@ 49: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GenionTest.NoIonPlacement (130 ms) -49: [----------] 2 tests from GenionTest (275 ms total) +49: [ OK ] GenionTest.NoIonPlacement (134 ms) +49: [----------] 2 tests from GenionTest (283 ms total) 49: 49: [----------] 1 test from GenRestrTest 49: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -18382,7 +18418,7 @@ 49: 49: There were 2 NOTEs 49: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -49: Setting the LD random seed to -1086396610 +49: Setting the LD random seed to 1542909947 49: 49: Generated 10 of the 10 non-bonded parameter combinations 49: @@ -18390,7 +18426,7 @@ 49: 49: Excluding 0 bonded neighbours molecule type 'A' 49: -49: Setting gen_seed to -545923076 +49: Setting gen_seed to -918041 49: 49: Velocities were taken from a Maxwell distribution at 300 K 49: Analysing residue names: @@ -18440,7 +18476,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 49: 49: Output configuration contains 8 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (0 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 49: Initialising inter-atomic distances... 49: @@ -18612,7 +18648,7 @@ 49: 49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) 49: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (4 ms) +49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (8 ms) 49: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: @@ -18623,7 +18659,7 @@ 49: [ RUN ] GetIrTest.RejectsValueWithoutKey 49: [ OK ] GetIrTest.RejectsValueWithoutKey (7 ms) 49: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (7 ms) +49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (8 ms) 49: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: @@ -18748,7 +18784,7 @@ 49: 49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 49: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) +49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (4 ms) 49: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: @@ -18884,7 +18920,7 @@ 49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -49: [----------] 35 tests from GetIrTest (70 ms total) +49: [----------] 35 tests from GetIrTest (78 ms total) 49: 49: [----------] 6 tests from SolvateTest 49: [ RUN ] SolvateTest.cs_box_Works @@ -19055,7 +19091,7 @@ 49: Density : 279.3 (g/l) 49: Number of solvent molecules: 252 49: -49: [ OK ] SolvateTest.shell_Works (7 ms) +49: [ OK ] SolvateTest.shell_Works (6 ms) 49: [ RUN ] SolvateTest.update_Topology_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19101,7 +19137,7 @@ 49: Processing topology 49: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 49: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -49: [ OK ] SolvateTest.update_Topology_Works (45 ms) +49: [ OK ] SolvateTest.update_Topology_Works (43 ms) 49: [ RUN ] SolvateTest.cs_pdb_big_box_Works 49: Reading solvent configuration 49: @@ -19142,7 +19178,7 @@ 49: Number of solvent molecules: 221 49: 49: [ OK ] SolvateTest.cs_pdb_big_box_Works (4 ms) -49: [----------] 6 tests from SolvateTest (82 ms total) +49: [----------] 6 tests from SolvateTest (80 ms total) 49: 49: [----------] 1 test from TopDirTests 49: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -19306,7 +19342,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19430,7 +19466,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19647,7 +19683,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19762,7 +19798,7 @@ 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? 49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) -49: [----------] 45 tests from SinglePeptideFragments/EditconfTest (62 ms total) +49: [----------] 45 tests from SinglePeptideFragments/EditconfTest (60 ms total) 49: 49: [----------] 16 tests from CorrectVelocity/MaxwellTest 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -19800,9 +19836,9 @@ 49: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 138 tests from 13 test suites ran. (510 ms total) +49: [==========] 138 tests from 13 test suites ran. (521 ms total) 49: [ PASSED ] 138 tests. -49/87 Test #49: GmxPreprocessTests ........................ Passed 0.53 sec +49/87 Test #49: GmxPreprocessTests ........................ Passed 0.54 sec test 50 Start 50: Pdb2gmx1Test @@ -19891,7 +19927,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -19974,7 +20010,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20217,7 +20253,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20300,7 +20336,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20552,7 +20588,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20638,7 +20674,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21044,7 +21080,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21127,7 +21163,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21379,7 +21415,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21465,7 +21501,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21707,7 +21743,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21788,7 +21824,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21871,7 +21907,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21954,7 +21990,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22206,7 +22242,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22292,13 +22328,13 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) -50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (705 ms total) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (678 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 30 tests from 1 test suite ran. (705 ms total) +50: [==========] 30 tests from 1 test suite ran. (678 ms total) 50: [ PASSED ] 30 tests. -50/87 Test #50: Pdb2gmx1Test .............................. Passed 0.72 sec +50/87 Test #50: Pdb2gmx1Test .............................. Passed 0.69 sec test 51 Start 51: Pdb2gmx2Test @@ -22523,7 +22559,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (44 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (49 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -22742,7 +22778,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -22957,7 +22993,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23393,7 +23429,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23612,7 +23648,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23834,7 +23870,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24272,7 +24308,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24494,7 +24530,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24929,7 +24965,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25144,7 +25180,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25361,7 +25397,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25580,7 +25616,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26021,7 +26057,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26459,7 +26495,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26681,8 +26717,8 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) -51: [----------] 20 tests from G43a1/Pdb2gmxTest (529 ms total) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +51: [----------] 20 tests from G43a1/Pdb2gmxTest (521 ms total) 51: 51: [----------] 20 tests from G53a6/Pdb2gmxTest 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -26910,7 +26946,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27364,7 +27400,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27591,7 +27627,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27820,7 +27856,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28049,7 +28085,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28281,7 +28317,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28739,7 +28775,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28971,7 +29007,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29426,7 +29462,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29651,7 +29687,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29878,7 +29914,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30107,7 +30143,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30336,7 +30372,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30568,7 +30604,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -31026,7 +31062,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -31258,13 +31294,13 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) -51: [----------] 20 tests from G53a6/Pdb2gmxTest (536 ms total) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +51: [----------] 20 tests from G53a6/Pdb2gmxTest (516 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 40 tests from 2 test suites ran. (1065 ms total) +51: [==========] 40 tests from 2 test suites ran. (1038 ms total) 51: [ PASSED ] 40 tests. -51/87 Test #51: Pdb2gmx2Test .............................. Passed 1.09 sec +51/87 Test #51: Pdb2gmx2Test .............................. Passed 1.06 sec test 52 Start 52: Pdb2gmx3Test @@ -31364,7 +31400,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -31458,7 +31494,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -31548,7 +31584,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -31734,7 +31770,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -31828,7 +31864,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -32018,7 +32054,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -32210,8 +32246,8 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms) -52: [----------] 10 tests from Amber/Pdb2gmxTest (314 ms total) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (60 ms) +52: [----------] 10 tests from Amber/Pdb2gmxTest (299 ms total) 52: 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest 52: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -32788,7 +32824,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -32976,7 +33012,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -33386,7 +33422,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (98 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -33476,8 +33512,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) -52: [----------] 12 tests from Charmm/Pdb2gmxTest (283 ms total) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (15 ms) +52: [----------] 12 tests from Charmm/Pdb2gmxTest (337 ms total) 52: 52: [----------] 8 tests from ChainSep/Pdb2gmxTest 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -33591,7 +33627,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (19 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (24 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -33785,7 +33821,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (16 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (18 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -33897,7 +33933,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -34209,7 +34245,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -34447,7 +34483,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -34705,7 +34741,7 @@ 52: 52: --------- ETON ESAELP ------------ 52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms) -52: [----------] 8 tests from ChainSep/Pdb2gmxTest (147 ms total) +52: [----------] 8 tests from ChainSep/Pdb2gmxTest (155 ms total) 52: 52: [----------] 4 tests from ChainChanges/Pdb2gmxTest 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -35533,7 +35569,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (163 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (170 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -35620,7 +35656,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (45 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (46 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -35800,7 +35836,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (261 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (269 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -35887,13 +35923,13 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (44 ms) -52: [----------] 4 tests from Cyclic/Pdb2gmxTest (514 ms total) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (45 ms) +52: [----------] 4 tests from Cyclic/Pdb2gmxTest (532 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 39 tests from 6 test suites ran. (1320 ms total) +52: [==========] 39 tests from 6 test suites ran. (1384 ms total) 52: [ PASSED ] 39 tests. -52/87 Test #52: Pdb2gmx3Test .............................. Passed 1.34 sec +52/87 Test #52: Pdb2gmx3Test .............................. Passed 1.40 sec test 53 Start 53: CorrelationsTest @@ -35904,26 +35940,26 @@ 53: [----------] Global test environment set-up. 53: [----------] 10 tests from AutocorrTest 53: [ RUN ] AutocorrTest.EacNormal -53: [ OK ] AutocorrTest.EacNormal (12 ms) +53: [ OK ] AutocorrTest.EacNormal (10 ms) 53: [ RUN ] AutocorrTest.EacNoNormalize -53: [ OK ] AutocorrTest.EacNoNormalize (10 ms) +53: [ OK ] AutocorrTest.EacNoNormalize (7 ms) 53: [ RUN ] AutocorrTest.EacCos 53: [ OK ] AutocorrTest.EacCos (16 ms) 53: [ RUN ] AutocorrTest.EacVector -53: [ OK ] AutocorrTest.EacVector (23 ms) +53: [ OK ] AutocorrTest.EacVector (26 ms) 53: [ RUN ] AutocorrTest.EacRcross 53: [ OK ] AutocorrTest.EacRcross (1 ms) 53: [ RUN ] AutocorrTest.EacP0 -53: [ OK ] AutocorrTest.EacP0 (28 ms) +53: [ OK ] AutocorrTest.EacP0 (23 ms) 53: [ RUN ] AutocorrTest.EacP1 -53: [ OK ] AutocorrTest.EacP1 (32 ms) +53: [ OK ] AutocorrTest.EacP1 (24 ms) 53: [ RUN ] AutocorrTest.EacP2 -53: [ OK ] AutocorrTest.EacP2 (52 ms) +53: [ OK ] AutocorrTest.EacP2 (47 ms) 53: [ RUN ] AutocorrTest.EacP3 -53: [ OK ] AutocorrTest.EacP3 (2 ms) +53: [ OK ] AutocorrTest.EacP3 (1 ms) 53: [ RUN ] AutocorrTest.EacP4 -53: [ OK ] AutocorrTest.EacP4 (22 ms) -53: [----------] 10 tests from AutocorrTest (205 ms total) +53: [ OK ] AutocorrTest.EacP4 (23 ms) +53: [----------] 10 tests from AutocorrTest (185 ms total) 53: 53: [----------] 10 tests from ExpfitTest 53: [ RUN ] ExpfitTest.EffnEXP1 @@ -35933,20 +35969,20 @@ 53: [ RUN ] ExpfitTest.EffnEXPEXP 53: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 53: [ RUN ] ExpfitTest.EffnEXP5 -53: [ OK ] ExpfitTest.EffnEXP5 (4 ms) +53: [ OK ] ExpfitTest.EffnEXP5 (5 ms) 53: [ RUN ] ExpfitTest.EffnEXP7 -53: [ OK ] ExpfitTest.EffnEXP7 (2 ms) +53: [ OK ] ExpfitTest.EffnEXP7 (4 ms) 53: [ RUN ] ExpfitTest.EffnEXP9 -53: [ OK ] ExpfitTest.EffnEXP9 (12 ms) +53: [ OK ] ExpfitTest.EffnEXP9 (18 ms) 53: [ RUN ] ExpfitTest.EffnERF -53: [ OK ] ExpfitTest.EffnERF (1 ms) +53: [ OK ] ExpfitTest.EffnERF (2 ms) 53: [ RUN ] ExpfitTest.EffnERREST 53: [ OK ] ExpfitTest.EffnERREST (2 ms) 53: [ RUN ] ExpfitTest.EffnVAC -53: [ OK ] ExpfitTest.EffnVAC (4 ms) +53: [ OK ] ExpfitTest.EffnVAC (6 ms) 53: [ RUN ] ExpfitTest.EffnPRES -53: [ OK ] ExpfitTest.EffnPRES (9 ms) -53: [----------] 10 tests from ExpfitTest (40 ms total) +53: [ OK ] ExpfitTest.EffnPRES (11 ms) +53: [----------] 10 tests from ExpfitTest (55 ms total) 53: 53: [----------] 1 test from ManyAutocorrelationTest 53: [ RUN ] ManyAutocorrelationTest.Empty @@ -35954,9 +35990,9 @@ 53: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 21 tests from 3 test suites ran. (251 ms total) +53: [==========] 21 tests from 3 test suites ran. (246 ms total) 53: [ PASSED ] 21 tests. -53/87 Test #53: CorrelationsTest .......................... Passed 0.27 sec +53/87 Test #53: CorrelationsTest .......................... Passed 0.26 sec test 54 Start 54: AnalysisDataUnitTests @@ -36029,7 +36065,7 @@ 54: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/2 (3 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/2 (4 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -36048,7 +36084,7 @@ 54: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/3 (3 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/3 (4 ms total) 54: 54: [----------] 4 tests from AnalysisArrayDataTest 54: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -36073,14 +36109,14 @@ 54: [ RUN ] AverageModuleTest.CanCustomizeXAxis 54: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 54: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis -54: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (1 ms) +54: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) 54: [----------] 6 tests from AverageModuleTest (5 ms total) 54: 54: [----------] 2 tests from FrameAverageModuleTest 54: [ RUN ] FrameAverageModuleTest.BasicTest 54: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 54: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets -54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) +54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (1 ms) 54: [----------] 2 tests from FrameAverageModuleTest (1 ms total) 54: 54: [----------] 7 tests from AnalysisHistogramSettingsTest @@ -36104,7 +36140,7 @@ 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly 54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (1 ms) 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll -54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) +54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) 54: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total) 54: 54: [----------] 3 tests from WeightedHistogramModuleTest @@ -36133,7 +36169,7 @@ 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins -54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) +54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (1 ms) 54: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total) 54: 54: [----------] 3 tests from LifetimeModuleTest @@ -36143,10 +36179,10 @@ 54: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 54: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 54: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from LifetimeModuleTest (2 ms total) +54: [----------] 3 tests from LifetimeModuleTest (1 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 69 tests from 14 test suites ran. (35 ms total) +54: [==========] 69 tests from 14 test suites ran. (39 ms total) 54: [ PASSED ] 69 tests. 54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.06 sec test 55 @@ -36169,8 +36205,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (5 ms) -55: [----------] 1 test from OutputSelectorDeathTest (5 ms total) +55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (3 ms) +55: [----------] 1 test from OutputSelectorDeathTest (3 ms total) 55: 55: [----------] 5 tests from TrajectoryFrameWriterTest 55: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -36184,7 +36220,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (2 ms) +55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36196,7 +36232,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (2 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36208,7 +36244,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (2 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36230,10 +36266,10 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (4 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) 55: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 55: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -55: [----------] 5 tests from TrajectoryFrameWriterTest (12 ms total) +55: [----------] 5 tests from TrajectoryFrameWriterTest (6 ms total) 55: 55: [----------] 5 tests from OutputAdapterContainer 55: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -36282,7 +36318,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.RemovesExistingAtoms (2 ms) +55: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) 55: [ RUN ] SetAtomsTest.AddsNewAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36294,7 +36330,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.AddsNewAtoms (2 ms) +55: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) 55: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36306,7 +36342,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (2 ms) +55: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) 55: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36318,7 +36354,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms) +55: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) 55: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36330,8 +36366,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (2 ms) -55: [----------] 5 tests from SetAtomsTest (12 ms total) +55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) +55: [----------] 5 tests from SetAtomsTest (6 ms total) 55: 55: [----------] 2 tests from SetBothTimeTest 55: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -36364,7 +36400,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (2 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36376,7 +36412,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (2 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36388,7 +36424,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (2 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36400,7 +36436,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (2 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36412,7 +36448,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (2 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36425,7 +36461,7 @@ 55: using another file format for your input. 55: 55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (13 ms total) +55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (7 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -36464,7 +36500,7 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (5 ms total) +55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -36497,7 +36533,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (4 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36519,7 +36555,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36541,7 +36577,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36563,8 +36599,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms) -55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (14 ms total) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) +55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (10 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -36590,7 +36626,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (0 ms) 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36603,7 +36639,7 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (4 ms total) +55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -36626,7 +36662,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) +55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (0 ms) 55: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36638,8 +36674,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) -55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) +55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (0 ms) +55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (1 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -36664,7 +36700,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) +55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (0 ms) 55: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36702,7 +36738,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (0 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36714,7 +36750,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (0 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36726,7 +36762,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (0 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36739,12 +36775,12 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) +55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (3 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 67 tests from 20 test suites ran. (80 ms total) +55: [==========] 67 tests from 20 test suites ran. (51 ms total) 55: [ PASSED ] 67 tests. -55/87 Test #55: CoordinateIOTests ......................... Passed 0.10 sec +55/87 Test #55: CoordinateIOTests ......................... Passed 0.07 sec test 56 Start 56: TrajectoryAnalysisUnitTests @@ -36766,7 +36802,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) +56: [ OK ] AngleModuleTest.ComputesSimpleAngles (4 ms) 56: [ RUN ] AngleModuleTest.ComputesDihedrals 56: Analyzed topology coordinates 56: @@ -36779,7 +36815,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) +56: [ OK ] AngleModuleTest.ComputesDihedrals (2 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 56: Analyzed topology coordinates 56: @@ -36792,7 +36828,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 56: Analyzed topology coordinates 56: @@ -36805,7 +36841,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (3 ms) 56: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 56: Analyzed topology coordinates 56: @@ -36818,7 +36854,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 56: Analyzed topology coordinates 56: @@ -36831,7 +36867,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (2 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 56: Reading frames from gro file 'Test system for different angles', 33 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -36846,7 +36882,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (3 ms) 56: [ RUN ] AngleModuleTest.ComputesMultipleAngles 56: Analyzed topology coordinates 56: @@ -36859,7 +36895,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesMultipleAngles (2 ms) 56: [ RUN ] AngleModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -36872,7 +36908,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +56: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 56: Analyzed topology coordinates 56: @@ -36885,7 +36921,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (2 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 56: Analyzed topology coordinates 56: @@ -36898,8 +36934,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -56: [----------] 11 tests from AngleModuleTest (18 ms total) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms) +56: [----------] 11 tests from AngleModuleTest (31 ms total) 56: 56: [----------] 5 tests from ClustsizeTest 56: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -36919,7 +36955,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 1, cmax: 6, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (0 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 56: [ RUN ] ClustsizeTest.MolDefaultCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -36937,7 +36973,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 1, cmax: 6, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) +56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (2 ms) 56: [ RUN ] ClustsizeTest.MolCSize 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -36947,11 +36983,11 @@ 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 56: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -56: [----------] 5 tests from ClustsizeTest (5 ms total) +56: [----------] 5 tests from ClustsizeTest (8 ms total) 56: 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (1 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 56: Reading frames from gro file 'Test system', 8 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -36979,10 +37015,10 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (1 ms) -56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) +56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total) 56: 56: [----------] 4 tests from ConvertTrjModuleTest 56: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -36996,7 +37032,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (5 ms) +56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (6 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -37011,7 +37047,7 @@ 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -56: [----------] 4 tests from ConvertTrjModuleTest (13 ms total) +56: [----------] 4 tests from ConvertTrjModuleTest (15 ms total) 56: 56: [----------] 6 tests from DistanceModuleTest 56: [ RUN ] DistanceModuleTest.ComputesDistances @@ -37051,7 +37087,7 @@ 56: Number of samples: 4 56: Average distance: 1.81066 nm 56: Standard deviation: 0.79289 nm -56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 56: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -37120,7 +37156,7 @@ 56: Average distance: 1.82913 nm 56: Standard deviation: 0.78478 nm 56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms) -56: [----------] 6 tests from DistanceModuleTest (18 ms total) +56: [----------] 6 tests from DistanceModuleTest (20 ms total) 56: 56: [----------] 2 tests from ExtractClusterModuleTest 56: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -37134,7 +37170,7 @@ 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -56: [----------] 2 tests from ExtractClusterModuleTest (3 ms total) +56: [----------] 2 tests from ExtractClusterModuleTest (2 ms total) 56: 56: [----------] 2 tests from FreeVolumeModuleTest 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -37254,7 +37290,7 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 56: Fractional free volume 0.200 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (39 ms) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (38 ms) 56: [----------] 2 tests from FreeVolumeModuleTest (79 ms total) 56: 56: [----------] 11 tests from MsdModuleTest @@ -37365,7 +37401,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -23201025 +56: Setting the LD random seed to -72720486 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37431,7 +37467,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -8431617 +56: Setting the LD random seed to -932202513 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37496,7 +37532,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -302515777 +56: Setting the LD random seed to -235934267 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37563,7 +37599,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -19207297 +56: Setting the LD random seed to -268701704 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37630,7 +37666,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -839680129 +56: Setting the LD random seed to 2140576031 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37700,7 +37736,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -144991302 +56: Setting the LD random seed to -308945513 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37728,7 +37764,7 @@ 56: 56: This run will generate roughly 0 Mb of data 56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (13 ms) -56: [----------] 11 tests from MsdModuleTest (89 ms total) +56: [----------] 11 tests from MsdModuleTest (88 ms total) 56: 56: [----------] 9 tests from PairDistanceModuleTest 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -37868,7 +37904,7 @@ 56: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (9 ms) +56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms) 56: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 56: Analyzed topology coordinates 56: @@ -37908,7 +37944,7 @@ 56: using another file format for your input. 56: 56: [ OK ] RdfModuleTest.CalculatesXY (11 ms) -56: [----------] 5 tests from RdfModuleTest (47 ms total) +56: [----------] 5 tests from RdfModuleTest (46 ms total) 56: 56: [----------] 5 tests from SasaModuleTest 56: [ RUN ] SasaModuleTest.BasicTest @@ -38243,7 +38279,7 @@ 56: using another file format for your input. 56: 56: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -56: [----------] 8 tests from SelectModuleTest (12 ms total) +56: [----------] 8 tests from SelectModuleTest (11 ms total) 56: 56: [----------] 10 tests from SurfaceAreaTest 56: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -38328,7 +38364,7 @@ 56: There were 4 NOTEs 56: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -56: Setting the LD random seed to -1550093083 +56: Setting the LD random seed to -206569607 56: 56: Generated 330891 of the 330891 non-bonded parameter combinations 56: @@ -38340,7 +38376,7 @@ 56: Analysing Protein... 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (160 ms) +56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (159 ms) 56: [----------] 4 tests from TopologyInformation (161 ms total) 56: 56: [----------] 4 tests from TrajectoryModuleTest @@ -38721,7 +38757,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38754,7 +38790,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38985,7 +39021,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39018,7 +39054,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39278,7 +39314,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -40038,7 +40074,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/50 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -42023,7 +42059,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/111 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42056,7 +42092,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42419,7 +42455,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/123 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42452,7 +42488,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42782,7 +42818,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/134 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42815,7 +42851,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/135 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42947,7 +42983,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/139 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42980,7 +43016,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/140 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43013,7 +43049,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/141 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43046,7 +43082,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/142 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43079,7 +43115,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/143 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43112,7 +43148,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/144 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43145,7 +43181,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/145 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43178,7 +43214,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/146 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43211,7 +43247,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/147 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43244,7 +43280,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/148 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43277,7 +43313,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/149 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43310,7 +43346,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/150 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43343,7 +43379,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43376,7 +43412,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43409,7 +43445,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/153 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43442,7 +43478,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/154 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43475,7 +43511,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/155 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43508,7 +43544,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/156 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43541,7 +43577,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/157 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43574,7 +43610,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/158 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43607,7 +43643,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/159 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43641,7 +43677,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (16 ms) -56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2155 ms total) +56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2204 ms total) 56: 56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -43674,7 +43710,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43705,7 +43741,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43736,7 +43772,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (30 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43767,7 +43803,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43798,7 +43834,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43860,7 +43896,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43891,7 +43927,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -43922,7 +43958,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -43953,7 +43989,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -43984,7 +44020,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44015,7 +44051,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44077,7 +44113,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44108,7 +44144,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44139,7 +44175,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44170,7 +44206,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44201,7 +44237,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44232,7 +44268,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44263,7 +44299,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44294,7 +44330,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44325,7 +44361,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44356,7 +44392,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44387,8 +44423,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (8 ms) -56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (411 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (9 ms) +56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (447 ms total) 56: 56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 @@ -44423,7 +44459,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44456,7 +44492,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44489,7 +44525,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44522,7 +44558,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44555,7 +44591,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44588,7 +44624,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44621,7 +44657,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44654,7 +44690,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44687,7 +44723,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44720,7 +44756,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44753,7 +44789,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44786,7 +44822,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44848,7 +44884,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44879,7 +44915,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44910,7 +44946,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44976,7 +45012,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45009,7 +45045,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45197,7 +45233,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45228,7 +45264,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45259,7 +45295,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45290,7 +45326,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45323,7 +45359,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45389,7 +45425,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45422,7 +45458,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45455,7 +45491,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45488,7 +45524,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45521,7 +45557,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45554,7 +45590,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45585,7 +45621,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45616,7 +45652,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45647,7 +45683,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45678,7 +45714,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45711,7 +45747,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45744,7 +45780,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45777,7 +45813,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45810,7 +45846,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45876,7 +45912,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45909,7 +45945,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45942,7 +45978,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45975,7 +46011,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46008,7 +46044,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46041,7 +46077,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46074,7 +46110,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46107,7 +46143,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46140,7 +46176,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46173,7 +46209,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46206,7 +46242,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46239,7 +46275,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46272,7 +46308,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46305,7 +46341,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46338,7 +46374,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46371,7 +46407,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (39 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46404,7 +46440,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (39 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (44 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46437,7 +46473,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46470,7 +46506,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46503,7 +46539,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46536,7 +46572,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46569,7 +46605,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46635,7 +46671,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46668,7 +46704,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46701,7 +46737,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46734,7 +46770,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46767,7 +46803,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46800,7 +46836,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46833,7 +46869,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46866,7 +46902,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46899,7 +46935,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46932,7 +46968,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46965,7 +47001,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46998,8 +47034,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (15 ms) -56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1070 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (16 ms) +56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1180 ms total) 56: 56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -47032,7 +47068,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -47125,7 +47161,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47187,7 +47223,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47218,7 +47254,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47280,7 +47316,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47311,7 +47347,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47342,7 +47378,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47373,8 +47409,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (8 ms) -56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (207 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (9 ms) +56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (217 ms total) 56: 56: [----------] 3 tests from GyrateTests/GyrateModuleTest 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -47382,19 +47418,19 @@ 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (3 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (3 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) 56: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total) 56: 56: [----------] 6 tests from HBondTests/HbondModuleTest @@ -47418,7 +47454,7 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/2 (38 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/2 (39 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/3 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47433,15 +47469,15 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/4 (36 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/4 (37 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/5 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/5 (36 ms) -56: [----------] 6 tests from HBondTests/HbondModuleTest (186 ms total) +56: [ OK ] HBondTests/HbondModuleTest.Works/5 (37 ms) +56: [----------] 6 tests from HBondTests/HbondModuleTest (189 ms total) 56: 56: [----------] 4 tests from MoleculeTests/ScatteringModule 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -47466,7 +47502,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -47496,7 +47532,7 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (159 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (160 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -47519,7 +47555,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (7 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -47549,16 +47585,16 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (36 ms) -56: [----------] 4 tests from MoleculeTests/ScatteringModule (208 ms total) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (37 ms) +56: [----------] 4 tests from MoleculeTests/ScatteringModule (214 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 385 tests from 24 test suites ran. (4747 ms total) +56: [==========] 385 tests from 24 test suites ran. (4981 ms total) 56: [ PASSED ] 385 tests. 56: 56: YOU HAVE 1 DISABLED TEST 56: -56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 4.77 sec +56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 5.02 sec test 57 Start 57: EnergyAnalysisUnitTests @@ -47583,8 +47619,8 @@ 57: 57: 57: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -57: [ OK ] DhdlTest.ExtractDhdl (11 ms) -57: [----------] 1 test from DhdlTest (12 ms total) +57: [ OK ] DhdlTest.ExtractDhdl (5 ms) +57: [----------] 1 test from DhdlTest (5 ms total) 57: 57: [----------] 1 test from OriresTest 57: [ RUN ] OriresTest.ExtractOrires @@ -47595,8 +47631,8 @@ 57: End your selection with 0 57: Selecting all 7 orientation restraints 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -57: [ OK ] OriresTest.ExtractOrires (16 ms) -57: [----------] 1 test from OriresTest (16 ms total) +57: [ OK ] OriresTest.ExtractOrires (7 ms) +57: [----------] 1 test from OriresTest (7 ms total) 57: 57: [----------] 5 tests from EnergyTest 57: [ RUN ] EnergyTest.ExtractEnergy @@ -47627,7 +47663,7 @@ 57: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -57: [ OK ] EnergyTest.ExtractEnergy (2 ms) +57: [ OK ] EnergyTest.ExtractEnergy (1 ms) 57: [ RUN ] EnergyTest.ExtractEnergyByNumber 57: Opened /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -47656,7 +47692,7 @@ 57: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Pres. DC -268.49 3 8.52175 13.2804 (bar) -57: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) +57: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) 57: [ RUN ] EnergyTest.ExtractEnergyMixed 57: Opened /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -47686,7 +47722,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 57: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -57: [ OK ] EnergyTest.ExtractEnergyMixed (3 ms) +57: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) 57: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 57: Opened /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 57: @@ -47742,7 +47778,7 @@ 57: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 57: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 57: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -57: [----------] 5 tests from EnergyTest (11 ms total) +57: [----------] 5 tests from EnergyTest (4 ms total) 57: 57: [----------] 2 tests from ViscosityTest 57: [ RUN ] ViscosityTest.EinsteinViscosity @@ -47768,7 +47804,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosity (19 ms) +57: [ OK ] ViscosityTest.EinsteinViscosity (94 ms) 57: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 57: Opened /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -47792,13 +47828,13 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (18 ms) -57: [----------] 2 tests from ViscosityTest (38 ms total) +57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (80 ms) +57: [----------] 2 tests from ViscosityTest (175 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 11 tests from 5 test suites ran. (78 ms total) +57: [==========] 11 tests from 5 test suites ran. (193 ms total) 57: [ PASSED ] 11 tests. -57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.10 sec +57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.21 sec test 58 Start 58: ToolUnitTests @@ -47838,7 +47874,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to -30559362 +58: Setting the LD random seed to -35137551 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -47866,7 +47902,7 @@ 58: comm-mode = Linear 58: nstcomm = 100 58: bd-fric = 0 -58: ld-seed = -30559362 +58: ld-seed = -35137551 58: emtol = 10 58: emstep = 0.01 58: niter = 20 @@ -50767,12 +50803,12 @@ 58: Compressed X: 156 (total 156 atoms) 58: Or. Res. Fit: 156 (total 156 atoms) 58: QMMM : 156 (total 156 atoms) -58: [ OK ] DumpTest.WorksWithTpr (4 ms) +58: [ OK ] DumpTest.WorksWithTpr (28 ms) 58: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 58: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -58: [----------] 2 tests from DumpTest (4 ms total) +58: [----------] 2 tests from DumpTest (29 ms total) 58: 58: [----------] 3 tests from HelpwritingTest 58: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -50811,7 +50847,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (1 ms) +58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (18 ms) 58: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -50960,7 +50996,7 @@ 58: 58: > 58: [ OK ] GmxMakeNdx.Splitat (0 ms) -58: [----------] 7 tests from GmxMakeNdx (4 ms total) +58: [----------] 7 tests from GmxMakeNdx (21 ms total) 58: 58: [----------] 4 tests from ReportMethodsTest 58: @@ -50993,7 +51029,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to -1415643189 +58: Setting the LD random seed to -100730370 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51025,7 +51061,7 @@ 58: with a cut-off of 1 nm. 58: A single cut-off of 1.1 nm was used for Van der Waals interactions. 58: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -58: [----------] 4 tests from ReportMethodsTest (0 ms total) +58: [----------] 4 tests from ReportMethodsTest (1 ms total) 58: 58: [----------] 4 tests from ConvertTprTest 58: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -51064,7 +51100,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -58: Setting the LD random seed to -436474098 +58: Setting the LD random seed to -745816162 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51112,7 +51148,7 @@ 58: Run end step 200000 58: Run end time 200 ps 58: -58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (155 ms) +58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (161 ms) 58: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -51147,7 +51183,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -58: Setting the LD random seed to 2080374718 +58: Setting the LD random seed to -671940995 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51177,7 +51213,7 @@ 58: Run end step 100000 58: Run end time 100 ps 58: -58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (155 ms) +58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (157 ms) 58: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -51213,7 +51249,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 58: Setting nsteps to 102 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -58: Setting the LD random seed to -1116045863 +58: Setting the LD random seed to 2147205119 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51242,7 +51278,7 @@ 58: Run end step 102 58: Run end time 0.102 ps 58: -58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (154 ms) +58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (160 ms) 58: [ RUN ] ConvertTprTest.generateVelocitiesTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -51277,7 +51313,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -58: Setting the LD random seed to -102826082 +58: Setting the LD random seed to 2112323582 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51289,8 +51325,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] ConvertTprTest.generateVelocitiesTest (156 ms) -58: [----------] 4 tests from ConvertTprTest (622 ms total) +58: [ OK ] ConvertTprTest.generateVelocitiesTest (159 ms) +58: [----------] 4 tests from ConvertTprTest (640 ms total) 58: 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -51478,7 +51514,7 @@ 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' 58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (5 ms total) +58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (4 ms total) 58: 58: [----------] 30 tests from Works/TrjconvDumpTest 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -51844,12 +51880,12 @@ 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -58: [----------] 30 tests from Works/TrjconvDumpTest (9 ms total) +58: [----------] 30 tests from Works/TrjconvDumpTest (7 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 62 tests from 7 test suites ran. (974 ms total) +58: [==========] 62 tests from 7 test suites ran. (1055 ms total) 58: [ PASSED ] 62 tests. -58/87 Test #58: ToolUnitTests ............................. Passed 0.99 sec +58/87 Test #58: ToolUnitTests ............................. Passed 1.09 sec test 59 Start 59: FileIOTests @@ -51876,10 +51912,10 @@ 59: 59: [----------] 2 tests from FileMD5Test 59: [ RUN ] FileMD5Test.CanComputeMD5 -59: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) +59: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) 59: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 59: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -59: [----------] 2 tests from FileMD5Test (1 ms total) +59: [----------] 2 tests from FileMD5Test (0 ms total) 59: 59: [----------] 4 tests from FileTypeTest 59: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -51909,7 +51945,7 @@ 59: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 59: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 59: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) +59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) 59: [----------] 4 tests from MrcDensityMap (1 ms total) 59: 59: [----------] 8 tests from MrcDensityMapHeaderTest @@ -52023,7 +52059,7 @@ 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) +59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) 59: 59: [----------] 360 tests from FileTypeMatch/FileTypeTest 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -52746,7 +52782,7 @@ 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -59: [----------] 360 tests from FileTypeMatch/FileTypeTest (3 ms total) +59: [----------] 360 tests from FileTypeMatch/FileTypeTest (0 ms total) 59: 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 @@ -52760,9 +52796,9 @@ 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 413 tests from 15 test suites ran. (11 ms total) +59: [==========] 413 tests from 15 test suites ran. (5 ms total) 59: [ PASSED ] 413 tests. -59/87 Test #59: FileIOTests ............................... Passed 0.05 sec +59/87 Test #59: FileIOTests ............................... Passed 0.02 sec test 60 Start 60: SelectionUnitTests @@ -52807,7 +52843,7 @@ 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -60: [----------] 15 tests from IndexBlockTest (2 ms total) +60: [----------] 15 tests from IndexBlockTest (0 ms total) 60: 60: [----------] 11 tests from IndexMapTest 60: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -52832,7 +52868,7 @@ 60: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 60: [ RUN ] IndexMapTest.HandlesMultipleRequests 60: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -60: [----------] 11 tests from IndexMapTest (3 ms total) +60: [----------] 11 tests from IndexMapTest (1 ms total) 60: 60: [----------] 3 tests from IndexGroupsAndNamesTest 60: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -52845,23 +52881,23 @@ 60: 60: [----------] 15 tests from NeighborhoodSearchTest 60: [ RUN ] NeighborhoodSearchTest.SimpleSearch -60: [ OK ] NeighborhoodSearchTest.SimpleSearch (22 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (15 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchBox -60: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox 60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 60: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (27 ms) +60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (21 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 60: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -52874,7 +52910,7 @@ 60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 60: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -60: [----------] 15 tests from NeighborhoodSearchTest (85 ms total) +60: [----------] 15 tests from NeighborhoodSearchTest (51 ms total) 60: 60: [----------] 13 tests from PositionCalculationTest 60: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -52972,7 +53008,7 @@ 60: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 60: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 60: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -60: [----------] 33 tests from SelectionCollectionTest (7 ms total) +60: [----------] 33 tests from SelectionCollectionTest (6 ms total) 60: 60: [----------] 14 tests from SelectionCollectionInteractiveTest 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -53003,7 +53039,7 @@ 60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -60: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) +60: [----------] 14 tests from SelectionCollectionInteractiveTest (2 ms total) 60: 60: [----------] 70 tests from SelectionCollectionDataTest 60: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -53055,7 +53091,7 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier @@ -53146,7 +53182,7 @@ 60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -60: [----------] 70 tests from SelectionCollectionDataTest (32 ms total) +60: [----------] 70 tests from SelectionCollectionDataTest (33 ms total) 60: 60: [----------] 17 tests from SelectionOptionTest 60: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -53207,9 +53243,9 @@ 60: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 201 tests from 11 test suites ran. (142 ms total) +60: [==========] 201 tests from 11 test suites ran. (102 ms total) 60: [ PASSED ] 201 tests. -60/87 Test #60: SelectionUnitTests ........................ Passed 0.17 sec +60/87 Test #60: SelectionUnitTests ........................ Passed 0.12 sec test 61 Start 61: MdrunOutputTests @@ -53220,8 +53256,8 @@ 61: [----------] Global test environment set-up. 61: [----------] 1 test from MdrunTest 61: [ RUN ] MdrunTest.WritesHelp -61: [ OK ] MdrunTest.WritesHelp (9 ms) -61: [----------] 1 test from MdrunTest (9 ms total) +61: [ OK ] MdrunTest.WritesHelp (8 ms) +61: [----------] 1 test from MdrunTest (8 ms total) 61: 61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -53253,7 +53289,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -538181665 +61: Setting the LD random seed to -554970178 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -53274,9 +53310,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.003 0.002 195.5 +61: Time: 0.003 0.001 195.0 61: (ns/day) (hour/ns) -61: Performance: 100.162 0.240 +61: Performance: 122.802 0.195 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -53291,7 +53327,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (6 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (5 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -53321,7 +53357,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to 1878981591 +61: Setting the LD random seed to -439091458 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -53342,9 +53378,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.000 186.8 +61: Time: 0.001 0.000 187.4 61: (ns/day) (hour/ns) -61: Performance: 368.843 0.065 +61: Performance: 380.061 0.063 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -53389,7 +53425,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -1662652954 +61: Setting the LD random seed to -33638830 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -53410,9 +53446,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.000 187.2 +61: Time: 0.001 0.000 188.2 61: (ns/day) (hour/ns) -61: Performance: 371.871 0.065 +61: Performance: 384.496 0.062 61: Reading frame 0 time 0.000 61: # Atoms 3 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -53428,7 +53464,7 @@ 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc 61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (4 ms) -61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (15 ms total) +61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (14 ms total) 61: 61: [----------] 2 tests from Argon12/OutputFiles 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -53479,9 +53515,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.001 191.6 +61: Time: 0.001 0.001 192.2 61: (ns/day) (hour/ns) -61: Performance: 2007.362 0.012 +61: Performance: 2084.098 0.012 61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (4 ms) 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 61: @@ -53531,11 +53567,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.002 0.001 195.1 +61: Time: 0.002 0.001 196.1 61: (ns/day) (hour/ns) -61: Performance: 1244.062 0.019 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (6 ms) -61: [----------] 2 tests from Argon12/OutputFiles (11 ms total) +61: Performance: 1441.075 0.017 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (5 ms) +61: [----------] 2 tests from Argon12/OutputFiles (9 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/Trajectories 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -53561,7 +53597,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to 2135941099 +61: Setting the LD random seed to 1291190199 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53582,9 +53618,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.006 0.003 196.9 +61: Time: 0.005 0.003 196.7 61: (ns/day) (hour/ns) -61: Performance: 214.015 0.112 +61: Performance: 241.891 0.099 61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (8 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 61: Number of degrees of freedom in T-Coupling group System is 12.00 @@ -53609,7 +53645,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to 2054140403 +61: Setting the LD random seed to 1056634851 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53632,8 +53668,8 @@ 61: Core t (s) Wall t (s) (%) 61: Time: 0.004 0.002 195.6 61: (ns/day) (hour/ns) -61: Performance: 327.023 0.073 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (7 ms) +61: Performance: 324.471 0.074 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (6 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -53657,7 +53693,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to 2147466908 +61: Setting the LD random seed to 1811937204 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53678,11 +53714,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.003 0.001 194.4 +61: Time: 0.003 0.002 195.6 61: (ns/day) (hour/ns) -61: Performance: 436.236 0.055 +61: Performance: 351.687 0.068 61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (6 ms) -61: [----------] 3 tests from MdrunCanWrite/Trajectories (21 ms total) +61: [----------] 3 tests from MdrunCanWrite/Trajectories (20 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -53708,7 +53744,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -1278 +61: Setting the LD random seed to 2138046453 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53729,10 +53765,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.001 189.7 +61: Time: 0.001 0.001 190.1 61: (ns/day) (hour/ns) -61: Performance: 392.620 0.061 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms) +61: Performance: 393.900 0.061 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (6 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 61: 61: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -53764,7 +53800,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -472104970 +61: Setting the LD random seed to -550606985 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53785,9 +53821,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.001 189.7 +61: Time: 0.001 0.001 190.2 61: (ns/day) (hour/ns) -61: Performance: 390.084 0.062 +61: Performance: 369.784 0.065 61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 @@ -53812,7 +53848,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -1163412515 +61: Setting the LD random seed to -373695046 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53833,14 +53869,14 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.001 190.0 +61: Time: 0.001 0.001 190.3 61: (ns/day) (hour/ns) -61: Performance: 386.891 0.062 +61: Performance: 388.411 0.062 61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms) -61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (15 ms total) +61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (17 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (104 ms total) +61: [==========] 12 tests from 5 test suites ran. (101 ms total) 61: [ PASSED ] 12 tests. 61/87 Test #61: MdrunOutputTests .......................... Passed 0.12 sec test 62 @@ -53879,14 +53915,14 @@ 62: Maximum force = 4.5099883e+03 on atom 3 62: Norm of force = 1.6816849e+03 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1100153521 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1652917395 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (4 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (7 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -53914,18 +53950,18 @@ 62: Maximum force = 7.3954834e+03 on atom 2 62: Norm of force = 2.7825089e+03 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1344571905 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -270997505 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (6 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (7 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (8 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -53955,14 +53991,14 @@ 62: Maximum force = 7.4724795e+03 on atom 2 62: Norm of force = 2.7758003e+03 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -605329409 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 1039596543 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (7 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. @@ -53994,14 +54030,14 @@ 62: Maximum force = 4.5099883e+03 on atom 3 62: Norm of force = 1.6816849e+03 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -66825 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -387057685 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (7 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -54029,23 +54065,23 @@ 62: Maximum force = 6.7827656e+03 on atom 2 62: Norm of force = 1.9608866e+03 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2120218559 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1919189153 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (7 ms) 62: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: Setting the LD random seed to -38011500 +62: Setting the LD random seed to -168886785 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' -62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (8 ms) +62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (9 ms) 62: [ RUN ] DensityFittingTest.CheckpointWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -54072,7 +54108,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'Argon' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to 2102916086 +62: Setting the LD random seed to -555868293 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: @@ -54091,9 +54127,9 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.003 0.002 195.3 +62: Time: 0.004 0.002 194.8 62: (ns/day) (hour/ns) -62: Performance: 166.309 0.144 +62: Performance: 114.030 0.210 62: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 62: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 62: Can not increase nstlist because an NVE ensemble is used @@ -54112,12 +54148,12 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.001 189.1 +62: Time: 0.002 0.001 188.2 62: (ns/day) (hour/ns) -62: Performance: 760.999 0.032 +62: Performance: 428.253 0.056 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (8 ms) -62: [----------] 9 tests from DensityFittingTest (54 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (14 ms) +62: [----------] 9 tests from DensityFittingTest (77 ms total) 62: 62: [----------] 4 tests from MimicTest 62: [ RUN ] MimicTest.OneQuantumMol @@ -54157,12 +54193,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: +62: NOTE: 17 % of the run time was spent in pair search, +62: you might want to increase nstlist (this has no effect on accuracy) +62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.002 0.001 195.9 +62: Time: 0.000 0.000 184.0 62: (ns/day) (hour/ns) -62: Performance: 104.918 0.229 +62: Performance: 322.696 0.074 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -69873060 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -162807913 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -54171,7 +54210,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.OneQuantumMol (4 ms) +62: [ OK ] MimicTest.OneQuantumMol (7 ms) 62: [ RUN ] MimicTest.AllQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -54209,15 +54248,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 15 % of the run time was spent in pair search, +62: NOTE: 16 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 184.5 +62: Time: 0.000 0.000 185.3 62: (ns/day) (hour/ns) -62: Performance: 439.258 0.055 +62: Performance: 365.679 0.066 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2073884156 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -697635921 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -54226,7 +54265,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.AllQuantumMol (4 ms) +62: [ OK ] MimicTest.AllQuantumMol (6 ms) 62: [ RUN ] MimicTest.TwoQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -54268,11 +54307,11 @@ 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 184.4 +62: Time: 0.000 0.000 182.4 62: (ns/day) (hour/ns) -62: Performance: 470.634 0.051 +62: Performance: 392.620 0.061 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -18350345 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2007887135 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -54281,7 +54320,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.TwoQuantumMol (4 ms) +62: [ OK ] MimicTest.TwoQuantumMol (5 ms) 62: [ RUN ] MimicTest.BondCuts 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -54319,15 +54358,15 @@ 62: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 25 % of the run time was spent in pair search, +62: NOTE: 17 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) 62: Time: 0.001 0.000 190.2 62: (ns/day) (hour/ns) -62: Performance: 264.517 0.091 +62: Performance: 280.486 0.086 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2147434490 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -12876010 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -54344,8 +54383,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.BondCuts (9 ms) -62: [----------] 4 tests from MimicTest (23 ms total) +62: [ OK ] MimicTest.BondCuts (12 ms) +62: [----------] 4 tests from MimicTest (31 ms total) 62: 62: [----------] 2 tests from WithIntegrator/ImdTest 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -54383,11 +54422,11 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 43427. +62: IMD: Listening for IMD connection on port 41867. 62: IMD: -imdwait not set, starting simulation. 62: starting mdrun 'Glycine' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to 2128600559 +62: Setting the LD random seed to -9988354 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -54408,10 +54447,10 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.001 189.3 +62: Time: 0.001 0.001 188.6 62: (ns/day) (hour/ns) -62: Performance: 763.726 0.031 -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (53 ms) +62: Performance: 871.823 0.028 +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (58 ms) 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -54444,7 +54483,7 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 46239. +62: IMD: Listening for IMD connection on port 52385. 62: IMD: -imdwait not set, starting simulation. 62: 62: Steepest Descents: @@ -54460,7 +54499,7 @@ 62: Potential Energy = 1.1977061e+03 62: Maximum force = 1.7794875e+04 on atom 9 62: Norm of force = 7.8732895e+03 -62: Setting the LD random seed to -1082433545 +62: Setting the LD random seed to -1122398466 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -54469,13 +54508,13 @@ 62: Excluding 3 bonded neighbours molecule type 'Glycine' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (52 ms) -62: [----------] 2 tests from WithIntegrator/ImdTest (106 ms total) +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (51 ms) +62: [----------] 2 tests from WithIntegrator/ImdTest (110 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 15 tests from 3 test suites ran. (207 ms total) +62: [==========] 15 tests from 3 test suites ran. (254 ms total) 62: [ PASSED ] 15 tests. -62/87 Test #62: MdrunModulesTests ......................... Passed 0.22 sec +62/87 Test #62: MdrunModulesTests ......................... Passed 0.28 sec test 63 Start 63: MdrunIOTests @@ -54506,7 +54545,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -3739669 +63: Setting the LD random seed to -404095093 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54523,7 +54562,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.EmptyMdpFileWorks (2 ms) +63: [ OK ] GromppTest.EmptyMdpFileWorks (6 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorks 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -54551,7 +54590,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -149424137 +63: Setting the LD random seed to -2097409 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54568,7 +54607,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorks (5 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -54602,7 +54641,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -544505909 +63: Setting the LD random seed to -303038593 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54619,9 +54658,9 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (4 ms) 63: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -63: Setting the LD random seed to -8683521 +63: Setting the LD random seed to -610880216 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54662,7 +54701,7 @@ 63: There were 2 NOTEs 63: 63: There was 1 WARNING -63: Setting the LD random seed to 1400822773 +63: Setting the LD random seed to 2101210577 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54679,9 +54718,9 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.HandlesMaxwarn (2 ms) +63: [ OK ] GromppTest.HandlesMaxwarn (6 ms) 63: [ RUN ] GromppTest.MaxwarnShouldBePositive -63: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) +63: [ OK ] GromppTest.MaxwarnShouldBePositive (1 ms) 63: [ RUN ] GromppTest.ValidTransformationCoord 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -54710,7 +54749,7 @@ 63: 2 3 2 0.613 nm 0.000 nm 63: 63: There were 3 NOTEs -63: Setting the LD random seed to 1307178799 +63: Setting the LD random seed to -872645905 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54727,7 +54766,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.ValidTransformationCoord (3 ms) +63: [ OK ] GromppTest.ValidTransformationCoord (7 ms) 63: [ RUN ] GromppTest.InvalidTransformationCoord 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -54753,7 +54792,7 @@ 63: 1 3 5 63: 2 3 2 0.613 nm 0.000 nm 63: 1 3 5 -63: 2 3 2 Setting the LD random seed to 1590492123 +63: 2 3 2 Setting the LD random seed to -117531397 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54768,17 +54807,17 @@ 63: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 63: 63: Note that mdrun will redetermine rlist based on the actual pair-list setup -63: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) +63: [ OK ] GromppTest.InvalidTransformationCoord (7 ms) 63: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -63: Setting the LD random seed to -269812033 +63: Setting the LD random seed to -1118322721 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: 63: Excluding 2 bonded neighbours molecule type 'Methanol' 63: 63: Excluding 2 bonded neighbours molecule type 'SOL' -63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (5 ms) -63: [----------] 9 tests from GromppTest (31 ms total) +63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (9 ms) +63: [----------] 9 tests from GromppTest (57 ms total) 63: 63: [----------] 6 tests from MdrunTerminationTest 63: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -54805,7 +54844,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 2146893797 +63: Setting the LD random seed to -135875745 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -54826,9 +54865,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 195.1 +63: Time: 0.004 0.002 194.1 63: (ns/day) (hour/ns) -63: Performance: 176.116 0.136 +63: Performance: 116.548 0.206 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Setting nsteps to 4 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -54865,10 +54904,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 188.4 +63: Time: 0.002 0.001 187.2 63: (ns/day) (hour/ns) -63: Performance: 426.005 0.056 -63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (8 ms) +63: Performance: 316.312 0.076 +63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (17 ms) 63: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -54894,8 +54933,8 @@ 63: starting mdrun 'spc2' 63: 100 steps, 0.1 ps. 63: -63: Step 14: Run time exceeded 0.000 hours, will terminate the run within 200 steps -63: Setting the LD random seed to -537006210 +63: Step 8: Run time exceeded 0.000 hours, will terminate the run within 200 steps +63: Setting the LD random seed to 2011117567 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -54915,13 +54954,13 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 32 % of the run time was spent in pair search, +63: NOTE: 29 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.005 0.002 197.0 +63: Time: 0.007 0.004 197.0 63: (ns/day) (hour/ns) -63: Performance: 3789.726 0.006 +63: Performance: 2438.453 0.010 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Setting nsteps to 102 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -54958,10 +54997,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 188.0 +63: Time: 0.001 0.001 186.8 63: (ns/day) (hour/ns) -63: Performance: 513.055 0.047 -63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (8 ms) +63: Performance: 364.209 0.066 +63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (14 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -54986,7 +55025,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 1940866811 +63: Setting the LD random seed to 2012069723 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55007,9 +55046,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.000 187.2 +63: Time: 0.001 0.001 185.7 63: (ns/day) (hour/ns) -63: Performance: 555.526 0.043 +63: Performance: 430.560 0.056 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Setting nsteps to 4 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -55046,9 +55085,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.000 192.4 +63: Time: 0.001 0.001 191.8 63: (ns/day) (hour/ns) -63: Performance: 580.130 0.041 +63: Performance: 423.021 0.057 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Setting nsteps to 6 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -55085,9 +55124,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.000 192.3 +63: Time: 0.002 0.001 194.1 63: (ns/day) (hour/ns) -63: Performance: 576.745 0.042 +63: Performance: 329.843 0.073 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Setting nsteps to 8 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -55124,9 +55163,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.000 192.5 +63: Time: 0.001 0.001 191.9 63: (ns/day) (hour/ns) -63: Performance: 569.494 0.042 +63: Performance: 406.873 0.059 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55145,10 +55184,10 @@ 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.000 0.000 169.1 +63: Time: 0.000 0.000 167.9 63: (ns/day) (hour/ns) -63: Performance: 747.191 0.032 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (13 ms) +63: Performance: 624.807 0.038 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (19 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55173,7 +55212,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -348528769 +63: Setting the LD random seed to -1090912514 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55194,9 +55233,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.000 186.7 +63: Time: 0.001 0.001 186.3 63: (ns/day) (hour/ns) -63: Performance: 573.399 0.042 +63: Performance: 434.518 0.055 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Setting nsteps to 4 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -55233,10 +55272,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.000 188.1 +63: Time: 0.001 0.001 186.7 63: (ns/day) (hour/ns) -63: Performance: 889.514 0.027 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (6 ms) +63: Performance: 816.189 0.029 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (8 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55261,7 +55300,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 2113928191 +63: Setting the LD random seed to -468258825 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55282,9 +55321,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.000 186.7 +63: Time: 0.002 0.001 191.8 63: (ns/day) (hour/ns) -63: Performance: 593.430 0.040 +63: Performance: 261.463 0.092 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Setting nsteps to 4 63: Input file: @@ -55304,7 +55343,7 @@ 63: Run end step 4 63: Run end time 0.004 ps 63: -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (5 ms) +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (6 ms) 63: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55329,7 +55368,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -1342210089 +63: Setting the LD random seed to 1537075069 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55350,9 +55389,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.000 185.9 +63: Time: 0.001 0.000 186.0 63: (ns/day) (hour/ns) -63: Performance: 584.497 0.041 +63: Performance: 541.956 0.044 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Setting nsteps to 4 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -55389,11 +55428,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.000 192.1 +63: Time: 0.001 0.000 191.9 63: (ns/day) (hour/ns) -63: Performance: 532.401 0.045 -63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (6 ms) -63: [----------] 6 tests from MdrunTerminationTest (49 ms total) +63: Performance: 545.491 0.044 +63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (8 ms) +63: [----------] 6 tests from MdrunTerminationTest (74 ms total) 63: 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -55454,9 +55493,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 191.5 +63: Time: 0.001 0.001 191.9 63: (ns/day) (hour/ns) -63: Performance: 1862.332 0.013 +63: Performance: 2013.266 0.012 63: trr version: GMX_trn_file (single precision) 63: 63: @@ -55521,10 +55560,10 @@ 63: Core t (s) Wall t (s) (%) 63: Time: 0.002 0.001 195.3 63: (ns/day) (hour/ns) -63: Performance: 1538.610 0.016 +63: Performance: 1498.928 0.016 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (4 ms) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (5 ms) 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (9 ms total) 63: 63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact @@ -55607,9 +55646,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 192.2 +63: Time: 0.001 0.001 192.6 63: (ns/day) (hour/ns) -63: Performance: 2070.788 0.012 +63: Performance: 2076.371 0.012 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55626,9 +55665,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.4 +63: Time: 0.001 0.001 190.6 63: (ns/day) (hour/ns) -63: Performance: 1368.075 0.018 +63: Performance: 1346.055 0.018 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55645,9 +55684,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.4 +63: Time: 0.001 0.001 191.0 63: (ns/day) (hour/ns) -63: Performance: 1308.784 0.018 +63: Performance: 1318.840 0.018 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file @@ -55731,9 +55770,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.9 +63: Time: 0.001 0.001 192.3 63: (ns/day) (hour/ns) -63: Performance: 2023.183 0.012 +63: Performance: 2092.593 0.011 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55750,9 +55789,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 193.5 +63: Time: 0.001 0.001 190.7 63: (ns/day) (hour/ns) -63: Performance: 743.614 0.032 +63: Performance: 1419.892 0.017 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55769,13 +55808,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.7 +63: Time: 0.002 0.001 193.9 63: (ns/day) (hour/ns) -63: Performance: 1285.063 0.019 +63: Performance: 862.600 0.028 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -55857,7 +55896,7 @@ 63: Core t (s) Wall t (s) (%) 63: Time: 0.002 0.001 195.2 63: (ns/day) (hour/ns) -63: Performance: 1600.986 0.015 +63: Performance: 1628.925 0.015 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55874,9 +55913,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 194.4 +63: Time: 0.001 0.001 194.9 63: (ns/day) (hour/ns) -63: Performance: 1004.154 0.024 +63: Performance: 1059.958 0.023 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55893,9 +55932,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 191.6 +63: Time: 0.002 0.001 192.2 63: (ns/day) (hour/ns) -63: Performance: 970.971 0.025 +63: Performance: 987.732 0.024 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file @@ -55979,9 +56018,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 195.2 +63: Time: 0.002 0.001 195.4 63: (ns/day) (hour/ns) -63: Performance: 1570.378 0.015 +63: Performance: 1670.443 0.014 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55998,9 +56037,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 194.5 +63: Time: 0.001 0.001 195.0 63: (ns/day) (hour/ns) -63: Performance: 1034.409 0.023 +63: Performance: 1039.353 0.023 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56017,13 +56056,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 192.1 +63: Time: 0.001 0.001 191.9 63: (ns/day) (hour/ns) -63: Performance: 1003.845 0.024 +63: Performance: 1006.633 0.024 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -56092,9 +56131,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 194.5 +63: Time: 0.001 0.001 193.2 63: (ns/day) (hour/ns) -63: Performance: 1415.252 0.017 +63: Performance: 2094.016 0.011 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56110,9 +56149,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.4 +63: Time: 0.001 0.001 191.7 63: (ns/day) (hour/ns) -63: Performance: 1315.117 0.018 +63: Performance: 1377.319 0.017 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56128,13 +56167,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.6 +63: Time: 0.001 0.001 192.1 63: (ns/day) (hour/ns) -63: Performance: 1275.515 0.019 +63: Performance: 1320.442 0.018 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (10 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -56205,9 +56244,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 192.3 +63: Time: 0.001 0.001 193.0 63: (ns/day) (hour/ns) -63: Performance: 2151.045 0.011 +63: Performance: 2053.531 0.012 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 63: @@ -56225,9 +56264,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.3 +63: Time: 0.001 0.001 191.4 63: (ns/day) (hour/ns) -63: Performance: 1389.642 0.017 +63: Performance: 1420.510 0.017 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 63: @@ -56245,9 +56284,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.6 +63: Time: 0.001 0.001 192.1 63: (ns/day) (hour/ns) -63: Performance: 1308.259 0.018 +63: Performance: 1221.990 0.020 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file @@ -56320,9 +56359,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 193.0 +63: Time: 0.001 0.001 193.1 63: (ns/day) (hour/ns) -63: Performance: 2120.686 0.011 +63: Performance: 2107.627 0.011 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56338,9 +56377,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.9 +63: Time: 0.001 0.001 193.1 63: (ns/day) (hour/ns) -63: Performance: 1285.063 0.019 +63: Performance: 1011.315 0.024 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56358,7 +56397,7 @@ 63: Core t (s) Wall t (s) (%) 63: Time: 0.001 0.001 191.3 63: (ns/day) (hour/ns) -63: Performance: 1282.033 0.019 +63: Performance: 1307.211 0.018 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file @@ -56433,9 +56472,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 192.4 +63: Time: 0.001 0.001 192.7 63: (ns/day) (hour/ns) -63: Performance: 2081.282 0.012 +63: Performance: 2068.702 0.012 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -56453,9 +56492,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.8 +63: Time: 0.001 0.001 190.5 63: (ns/day) (hour/ns) -63: Performance: 1408.851 0.017 +63: Performance: 1414.963 0.017 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -56473,9 +56512,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.2 +63: Time: 0.001 0.001 191.3 63: (ns/day) (hour/ns) -63: Performance: 1267.090 0.019 +63: Performance: 1319.373 0.018 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file @@ -56579,9 +56618,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.7 +63: Time: 0.001 0.001 192.1 63: (ns/day) (hour/ns) -63: Performance: 2036.560 0.012 +63: Performance: 2019.205 0.012 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56598,9 +56637,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.6 +63: Time: 0.001 0.001 190.0 63: (ns/day) (hour/ns) -63: Performance: 1377.901 0.017 +63: Performance: 1409.460 0.017 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56617,9 +56656,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.9 +63: Time: 0.001 0.001 190.3 63: (ns/day) (hour/ns) -63: Performance: 1291.680 0.019 +63: Performance: 1327.428 0.018 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file @@ -56723,9 +56762,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.5 +63: Time: 0.001 0.001 191.7 63: (ns/day) (hour/ns) -63: Performance: 2086.922 0.012 +63: Performance: 2069.397 0.012 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56742,9 +56781,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.7 +63: Time: 0.001 0.001 190.2 63: (ns/day) (hour/ns) -63: Performance: 1290.147 0.019 +63: Performance: 1318.840 0.018 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56761,9 +56800,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.4 +63: Time: 0.001 0.001 191.2 63: (ns/day) (hour/ns) -63: Performance: 1291.168 0.019 +63: Performance: 1298.364 0.018 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file @@ -56867,9 +56906,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 194.9 +63: Time: 0.002 0.001 195.0 63: (ns/day) (hour/ns) -63: Performance: 1506.995 0.016 +63: Performance: 1556.098 0.015 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56886,9 +56925,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 193.8 +63: Time: 0.001 0.001 194.6 63: (ns/day) (hour/ns) -63: Performance: 998.619 0.024 +63: Performance: 1030.487 0.023 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56905,9 +56944,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 191.9 +63: Time: 0.002 0.001 192.7 63: (ns/day) (hour/ns) -63: Performance: 979.133 0.025 +63: Performance: 981.490 0.024 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file @@ -57011,9 +57050,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 195.4 +63: Time: 0.002 0.001 195.6 63: (ns/day) (hour/ns) -63: Performance: 1542.076 0.016 +63: Performance: 1501.485 0.016 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57030,9 +57069,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 194.3 +63: Time: 0.001 0.001 194.2 63: (ns/day) (hour/ns) -63: Performance: 1013.515 0.024 +63: Performance: 1009.437 0.024 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57049,9 +57088,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 192.1 +63: Time: 0.002 0.001 191.7 63: (ns/day) (hour/ns) -63: Performance: 969.816 0.025 +63: Performance: 962.944 0.025 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file @@ -57142,9 +57181,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 192.7 +63: Time: 0.001 0.001 192.6 63: (ns/day) (hour/ns) -63: Performance: 1573.185 0.015 +63: Performance: 1905.535 0.013 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57160,9 +57199,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.0 +63: Time: 0.001 0.001 190.6 63: (ns/day) (hour/ns) -63: Performance: 1299.917 0.018 +63: Performance: 1361.223 0.018 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57178,9 +57217,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.4 +63: Time: 0.002 0.001 192.4 63: (ns/day) (hour/ns) -63: Performance: 1245.795 0.019 +63: Performance: 987.433 0.024 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file @@ -57273,9 +57312,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.7 +63: Time: 0.001 0.001 192.3 63: (ns/day) (hour/ns) -63: Performance: 2114.136 0.011 +63: Performance: 1984.088 0.012 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 63: @@ -57293,9 +57332,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.8 +63: Time: 0.001 0.001 189.7 63: (ns/day) (hour/ns) -63: Performance: 1346.611 0.018 +63: Performance: 1340.522 0.018 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 63: @@ -57313,9 +57352,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.3 +63: Time: 0.001 0.001 190.5 63: (ns/day) (hour/ns) -63: Performance: 1189.023 0.020 +63: Performance: 1255.385 0.019 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file @@ -57406,9 +57445,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 192.9 +63: Time: 0.002 0.001 193.1 63: (ns/day) (hour/ns) -63: Performance: 1752.160 0.014 +63: Performance: 1870.815 0.013 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57426,7 +57465,7 @@ 63: Core t (s) Wall t (s) (%) 63: Time: 0.001 0.001 191.5 63: (ns/day) (hour/ns) -63: Performance: 1240.582 0.019 +63: Performance: 1293.729 0.019 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57444,7 +57483,7 @@ 63: Core t (s) Wall t (s) (%) 63: Time: 0.001 0.001 191.7 63: (ns/day) (hour/ns) -63: Performance: 1158.611 0.021 +63: Performance: 1206.619 0.020 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file @@ -57537,9 +57576,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 193.0 +63: Time: 0.002 0.001 194.0 63: (ns/day) (hour/ns) -63: Performance: 1836.790 0.013 +63: Performance: 1560.434 0.015 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 63: @@ -57557,9 +57596,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.7 +63: Time: 0.001 0.001 190.9 63: (ns/day) (hour/ns) -63: Performance: 1237.288 0.019 +63: Performance: 1308.259 0.018 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 63: @@ -57577,9 +57616,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.7 +63: Time: 0.001 0.001 192.0 63: (ns/day) (hour/ns) -63: Performance: 1169.832 0.021 +63: Performance: 1202.615 0.020 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file @@ -57731,7 +57770,7 @@ 63: Core t (s) Wall t (s) (%) 63: Time: 0.004 0.002 195.7 63: (ns/day) (hour/ns) -63: Performance: 653.852 0.037 +63: Performance: 662.572 0.036 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -57750,9 +57789,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 192.5 +63: Time: 0.003 0.001 193.9 63: (ns/day) (hour/ns) -63: Performance: 639.759 0.038 +63: Performance: 548.518 0.044 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -57771,9 +57810,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 192.7 +63: Time: 0.002 0.001 192.3 63: (ns/day) (hour/ns) -63: Performance: 625.886 0.038 +63: Performance: 657.824 0.036 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file @@ -57923,9 +57962,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.004 0.002 195.7 +63: Time: 0.004 0.002 195.8 63: (ns/day) (hour/ns) -63: Performance: 657.902 0.036 +63: Performance: 644.346 0.037 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -57944,9 +57983,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 191.8 +63: Time: 0.002 0.001 192.9 63: (ns/day) (hour/ns) -63: Performance: 636.761 0.038 +63: Performance: 671.918 0.036 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -57965,13 +58004,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 192.9 +63: Time: 0.002 0.001 192.8 63: (ns/day) (hour/ns) -63: Performance: 616.772 0.039 +63: Performance: 668.612 0.036 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (27 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (26 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -58117,9 +58156,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.005 0.002 195.9 +63: Time: 0.005 0.002 184.4 63: (ns/day) (hour/ns) -63: Performance: 618.906 0.039 +63: Performance: 597.536 0.040 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58138,9 +58177,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 193.5 +63: Time: 0.002 0.001 193.3 63: (ns/day) (hour/ns) -63: Performance: 598.878 0.040 +63: Performance: 625.046 0.038 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58159,9 +58198,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 193.6 +63: Time: 0.002 0.001 193.7 63: (ns/day) (hour/ns) -63: Performance: 574.206 0.042 +63: Performance: 611.453 0.039 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file @@ -58311,9 +58350,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.005 0.002 195.9 +63: Time: 0.004 0.002 196.1 63: (ns/day) (hour/ns) -63: Performance: 612.385 0.039 +63: Performance: 645.291 0.037 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58332,9 +58371,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 193.9 +63: Time: 0.002 0.001 193.6 63: (ns/day) (hour/ns) -63: Performance: 573.399 0.042 +63: Performance: 628.176 0.038 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58353,9 +58392,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 193.4 +63: Time: 0.002 0.001 193.6 63: (ns/day) (hour/ns) -63: Performance: 598.000 0.040 +63: Performance: 607.920 0.039 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file @@ -58492,9 +58531,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.010 0.005 198.0 +63: Time: 0.004 0.002 196.1 63: (ns/day) (hour/ns) -63: Performance: 283.637 0.085 +63: Performance: 666.010 0.036 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -58512,9 +58551,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 194.0 +63: Time: 0.002 0.001 193.8 63: (ns/day) (hour/ns) -63: Performance: 589.675 0.041 +63: Performance: 657.957 0.036 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -58532,13 +58571,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 193.9 +63: Time: 0.003 0.001 194.3 63: (ns/day) (hour/ns) -63: Performance: 631.093 0.038 +63: Performance: 582.305 0.041 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (50 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (47 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -58673,9 +58712,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.004 0.002 196.1 +63: Time: 0.079 0.040 199.7 63: (ns/day) (hour/ns) -63: Performance: 676.542 0.035 +63: Performance: 37.009 0.648 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 63: @@ -58695,9 +58734,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 193.2 +63: Time: 0.236 0.118 199.9 63: (ns/day) (hour/ns) -63: Performance: 660.756 0.036 +63: Performance: 6.598 3.638 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 63: @@ -58717,13 +58756,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 193.3 +63: Time: 0.217 0.109 199.9 63: (ns/day) (hour/ns) -63: Performance: 630.483 0.038 +63: Performance: 7.165 3.350 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (112 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (427 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -58856,9 +58895,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.006 0.003 196.9 +63: Time: 0.660 0.330 200.0 63: (ns/day) (hour/ns) -63: Performance: 521.863 0.046 +63: Performance: 4.448 5.396 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -58876,9 +58915,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 194.6 +63: Time: 0.350 0.175 199.9 63: (ns/day) (hour/ns) -63: Performance: 527.152 0.046 +63: Performance: 4.438 5.408 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -58896,13 +58935,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.002 194.5 +63: Time: 0.222 0.111 199.9 63: (ns/day) (hour/ns) -63: Performance: 517.368 0.046 +63: Performance: 6.990 3.434 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (44 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (705 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -59037,9 +59076,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.005 0.003 196.7 +63: Time: 0.037 0.018 199.4 63: (ns/day) (hour/ns) -63: Performance: 555.709 0.043 +63: Performance: 79.860 0.301 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 63: @@ -59059,9 +59098,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 193.3 +63: Time: 0.003 0.002 193.9 63: (ns/day) (hour/ns) -63: Performance: 692.314 0.035 +63: Performance: 511.767 0.047 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 63: @@ -59080,15 +59119,18 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 13 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 191.5 +63: Time: 0.005 0.002 195.7 63: (ns/day) (hour/ns) -63: Performance: 669.711 0.036 +63: Performance: 319.566 0.075 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (60 ms) -63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (559 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (91 ms) +63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1558 ms total) 63: 63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -59202,9 +59244,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 192.9 +63: Time: 0.007 0.003 195.4 63: (ns/day) (hour/ns) -63: Performance: 1185.642 0.020 +63: Performance: 420.203 0.057 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59221,9 +59263,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 192.5 +63: Time: 0.003 0.001 192.5 63: (ns/day) (hour/ns) -63: Performance: 602.084 0.040 +63: Performance: 584.287 0.041 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59240,13 +59282,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 191.8 +63: Time: 0.002 0.001 190.7 63: (ns/day) (hour/ns) -63: Performance: 739.735 0.032 +63: Performance: 769.220 0.031 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (24 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (28 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -59358,9 +59400,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.002 194.3 +63: Time: 0.003 0.002 193.9 63: (ns/day) (hour/ns) -63: Performance: 920.728 0.026 +63: Performance: 925.292 0.026 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59377,9 +59419,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 192.2 +63: Time: 0.003 0.002 193.7 63: (ns/day) (hour/ns) -63: Performance: 711.495 0.034 +63: Performance: 492.300 0.049 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59396,13 +59438,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.002 194.5 +63: Time: 0.002 0.001 188.6 63: (ns/day) (hour/ns) -63: Performance: 497.254 0.048 +63: Performance: 750.631 0.032 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (24 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (25 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -59514,9 +59556,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.004 0.002 197.0 +63: Time: 0.003 0.002 196.3 63: (ns/day) (hour/ns) -63: Performance: 712.207 0.034 +63: Performance: 858.260 0.028 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59533,9 +59575,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.004 0.002 196.8 +63: Time: 0.003 0.002 196.4 63: (ns/day) (hour/ns) -63: Performance: 415.741 0.058 +63: Performance: 446.046 0.054 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59552,13 +59594,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.002 191.3 +63: Time: 0.003 0.002 189.7 63: (ns/day) (hour/ns) -63: Performance: 514.999 0.047 +63: Performance: 515.162 0.047 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (26 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (27 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -59670,9 +59712,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.005 0.002 197.0 +63: Time: 0.053 0.027 199.7 63: (ns/day) (hour/ns) -63: Performance: 616.923 0.039 +63: Performance: 55.046 0.436 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59689,9 +59731,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 195.9 +63: Time: 0.006 0.003 197.1 63: (ns/day) (hour/ns) -63: Performance: 522.006 0.046 +63: Performance: 272.108 0.088 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59708,13 +59750,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.002 191.1 +63: Time: 0.008 0.004 196.2 63: (ns/day) (hour/ns) -63: Performance: 491.188 0.049 +63: Performance: 184.547 0.130 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (26 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (60 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -59813,9 +59855,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.002 194.8 +63: Time: 0.006 0.003 194.9 63: (ns/day) (hour/ns) -63: Performance: 877.452 0.027 +63: Performance: 444.840 0.054 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59830,10 +59872,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 14 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 194.0 +63: Time: 0.004 0.002 193.8 63: (ns/day) (hour/ns) -63: Performance: 521.755 0.046 +63: Performance: 369.951 0.065 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59849,13 +59894,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 192.8 +63: Time: 0.003 0.002 193.1 63: (ns/day) (hour/ns) -63: Performance: 649.570 0.037 +63: Performance: 454.690 0.053 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (47 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (77 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -59956,9 +60001,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.002 194.5 +63: Time: 0.004 0.002 195.3 63: (ns/day) (hour/ns) -63: Performance: 934.556 0.026 +63: Performance: 702.703 0.034 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 63: @@ -59976,9 +60021,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 194.1 +63: Time: 0.002 0.001 192.5 63: (ns/day) (hour/ns) -63: Performance: 518.438 0.046 +63: Performance: 601.529 0.040 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 63: @@ -59996,13 +60041,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 192.8 +63: Time: 0.002 0.001 192.7 63: (ns/day) (hour/ns) -63: Performance: 669.986 0.036 +63: Performance: 636.761 0.038 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (157 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (166 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -60101,9 +60146,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.004 0.002 194.7 +63: Time: 0.004 0.002 194.6 63: (ns/day) (hour/ns) -63: Performance: 813.924 0.029 +63: Performance: 755.994 0.032 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60119,9 +60164,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.002 192.4 +63: Time: 0.004 0.002 190.3 63: (ns/day) (hour/ns) -63: Performance: 475.922 0.050 +63: Performance: 383.660 0.063 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60137,13 +60182,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 193.4 +63: Time: 0.122 0.061 199.7 63: (ns/day) (hour/ns) -63: Performance: 593.322 0.040 +63: Performance: 12.782 1.878 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (40 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (109 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -60244,9 +60289,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.002 194.6 +63: Time: 0.215 0.108 199.9 63: (ns/day) (hour/ns) -63: Performance: 848.800 0.028 +63: Performance: 13.630 1.761 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 63: @@ -60264,9 +60309,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.002 193.9 +63: Time: 0.117 0.059 199.8 63: (ns/day) (hour/ns) -63: Performance: 479.208 0.050 +63: Performance: 13.269 1.809 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 63: @@ -60284,14 +60329,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 193.2 +63: Time: 0.116 0.058 199.8 63: (ns/day) (hour/ns) -63: Performance: 637.134 0.038 +63: Performance: 13.392 1.792 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (47 ms) -63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (396 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (288 ms) +63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (783 ms total) 63: 63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -60362,9 +60407,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.6 +63: Time: 0.118 0.059 199.8 63: (ns/day) (hour/ns) -63: Performance: 2124.343 0.011 +63: Performance: 24.929 0.963 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60379,10 +60424,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 10 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.1 +63: Time: 0.064 0.032 199.7 63: (ns/day) (hour/ns) -63: Performance: 1362.360 0.018 +63: Performance: 24.229 0.991 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60397,14 +60445,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 10 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.0 +63: Time: 0.064 0.032 199.7 63: (ns/day) (hour/ns) -63: Performance: 1319.907 0.018 +63: Performance: 24.184 0.992 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (144 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -60475,9 +60526,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.6 +63: Time: 0.111 0.056 199.8 63: (ns/day) (hour/ns) -63: Performance: 2031.858 0.012 +63: Performance: 26.449 0.907 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60495,9 +60546,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.0 +63: Time: 0.062 0.031 199.6 63: (ns/day) (hour/ns) -63: Performance: 1387.868 0.017 +63: Performance: 24.936 0.962 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60515,13 +60566,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.3 +63: Time: 0.062 0.031 199.7 63: (ns/day) (hour/ns) -63: Performance: 1219.249 0.020 +63: Performance: 24.889 0.964 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (138 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -60600,9 +60651,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.9 +63: Time: 0.117 0.059 199.8 63: (ns/day) (hour/ns) -63: Performance: 2169.223 0.011 +63: Performance: 25.077 0.957 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60617,10 +60668,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 10 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.4 +63: Time: 0.064 0.032 199.7 63: (ns/day) (hour/ns) -63: Performance: 1454.724 0.016 +63: Performance: 24.213 0.991 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60635,14 +60689,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 10 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.8 +63: Time: 0.064 0.032 199.6 63: (ns/day) (hour/ns) -63: Performance: 1338.871 0.018 +63: Performance: 24.163 0.993 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (144 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -60723,9 +60780,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.8 +63: Time: 0.114 0.057 199.8 63: (ns/day) (hour/ns) -63: Performance: 2182.286 0.011 +63: Performance: 25.768 0.931 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60743,9 +60800,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.4 +63: Time: 0.062 0.031 199.6 63: (ns/day) (hour/ns) -63: Performance: 1431.734 0.017 +63: Performance: 24.860 0.965 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60763,13 +60820,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.5 +63: Time: 0.062 0.031 199.6 63: (ns/day) (hour/ns) -63: Performance: 1343.836 0.018 +63: Performance: 24.840 0.966 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (141 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -60838,9 +60895,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 195.2 +63: Time: 0.134 0.067 199.9 63: (ns/day) (hour/ns) -63: Performance: 1552.178 0.015 +63: Performance: 21.909 1.095 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60856,9 +60913,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 194.3 +63: Time: 0.074 0.037 199.8 63: (ns/day) (hour/ns) -63: Performance: 1036.381 0.023 +63: Performance: 21.033 1.141 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60874,13 +60931,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 192.9 +63: Time: 0.072 0.036 199.7 63: (ns/day) (hour/ns) -63: Performance: 755.150 0.032 +63: Performance: 21.604 1.111 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (159 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -60951,9 +61008,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 194.4 +63: Time: 0.131 0.065 199.9 63: (ns/day) (hour/ns) -63: Performance: 1653.851 0.015 +63: Performance: 22.461 1.069 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60971,9 +61028,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 193.8 +63: Time: 0.072 0.036 199.8 63: (ns/day) (hour/ns) -63: Performance: 1061.338 0.023 +63: Performance: 21.500 1.116 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60991,13 +61048,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 191.0 +63: Time: 0.070 0.035 199.6 63: (ns/day) (hour/ns) -63: Performance: 932.921 0.026 +63: Performance: 22.231 1.080 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (11 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (155 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -61066,9 +61123,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 195.5 +63: Time: 0.151 0.076 199.9 63: (ns/day) (hour/ns) -63: Performance: 1404.284 0.017 +63: Performance: 19.417 1.236 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61084,9 +61141,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 194.6 +63: Time: 0.082 0.041 199.8 63: (ns/day) (hour/ns) -63: Performance: 951.149 0.025 +63: Performance: 18.849 1.273 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61102,13 +61159,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 192.0 +63: Time: 0.081 0.040 199.7 63: (ns/day) (hour/ns) -63: Performance: 892.093 0.027 +63: Performance: 19.255 1.246 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (11 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (174 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -61179,9 +61236,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 194.2 +63: Time: 0.146 0.073 199.9 63: (ns/day) (hour/ns) -63: Performance: 1420.801 0.017 +63: Performance: 20.156 1.191 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61199,9 +61256,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 193.5 +63: Time: 0.082 0.041 199.8 63: (ns/day) (hour/ns) -63: Performance: 920.285 0.026 +63: Performance: 18.912 1.269 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61219,14 +61276,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 190.1 +63: Time: 0.084 0.042 199.7 63: (ns/day) (hour/ns) -63: Performance: 824.233 0.029 +63: Performance: 18.589 1.291 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms) -63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (89 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (175 ms) +63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1234 ms total) 63: 63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61308,9 +61365,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.5 +63: Time: 0.115 0.058 199.8 63: (ns/day) (hour/ns) -63: Performance: 2039.256 0.012 +63: Performance: 25.448 0.943 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61326,10 +61383,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 10 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 188.6 +63: Time: 0.064 0.032 199.6 63: (ns/day) (hour/ns) -63: Performance: 1392.609 0.017 +63: Performance: 24.219 0.991 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61345,14 +61405,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 11 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.7 +63: Time: 0.064 0.032 199.6 63: (ns/day) (hour/ns) -63: Performance: 1318.307 0.018 +63: Performance: 24.325 0.987 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (142 ms) 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -61432,9 +61495,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 194.9 +63: Time: 0.134 0.067 199.9 63: (ns/day) (hour/ns) -63: Performance: 1583.700 0.015 +63: Performance: 21.990 1.091 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61451,9 +61514,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 194.3 +63: Time: 0.074 0.037 199.8 63: (ns/day) (hour/ns) -63: Performance: 943.718 0.025 +63: Performance: 21.031 1.141 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61470,14 +61533,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 191.4 +63: Time: 0.072 0.036 199.6 63: (ns/day) (hour/ns) -63: Performance: 982.081 0.024 +63: Performance: 21.677 1.107 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) -63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (22 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (156 ms) +63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (298 ms total) 63: 63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61548,9 +61611,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.1 +63: Time: 0.116 0.058 199.8 63: (ns/day) (hour/ns) -63: Performance: 2053.531 0.012 +63: Performance: 25.373 0.946 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61565,10 +61628,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 10 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.0 +63: Time: 0.064 0.032 199.6 63: (ns/day) (hour/ns) -63: Performance: 1353.316 0.018 +63: Performance: 24.322 0.987 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61583,14 +61649,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 10 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.7 +63: Time: 0.064 0.032 199.6 63: (ns/day) (hour/ns) -63: Performance: 1271.536 0.019 +63: Performance: 24.335 0.986 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (141 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -61659,9 +61728,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.2 +63: Time: 0.119 0.059 199.7 63: (ns/day) (hour/ns) -63: Performance: 2094.728 0.011 +63: Performance: 24.701 0.972 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61676,10 +61745,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 10 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.1 +63: Time: 0.067 0.033 199.6 63: (ns/day) (hour/ns) -63: Performance: 1394.395 0.017 +63: Performance: 23.326 1.029 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61695,13 +61767,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.1 +63: Time: 0.067 0.033 199.6 63: (ns/day) (hour/ns) -63: Performance: 1318.307 0.018 +63: Performance: 23.288 1.031 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (145 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -61780,9 +61852,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 190.7 +63: Time: 0.117 0.059 199.8 63: (ns/day) (hour/ns) -63: Performance: 2110.515 0.011 +63: Performance: 25.065 0.957 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61798,9 +61870,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.0 +63: Time: 0.073 0.036 199.6 63: (ns/day) (hour/ns) -63: Performance: 1412.512 0.017 +63: Performance: 21.339 1.125 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61815,14 +61887,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 16 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.2 +63: Time: 0.408 0.204 199.9 63: (ns/day) (hour/ns) -63: Performance: 1310.362 0.018 +63: Performance: 3.808 6.303 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (325 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -61901,9 +61976,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 191.1 +63: Time: 0.016 0.008 198.5 63: (ns/day) (hour/ns) -63: Performance: 2085.509 0.012 +63: Performance: 183.975 0.130 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61919,9 +61994,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 188.7 +63: Time: 0.013 0.007 197.9 63: (ns/day) (hour/ns) -63: Performance: 1406.421 0.017 +63: Performance: 117.463 0.204 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61937,13 +62012,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.6 +63: Time: 0.104 0.052 199.8 63: (ns/day) (hour/ns) -63: Performance: 1315.648 0.018 +63: Performance: 14.877 1.613 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (140 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -62012,9 +62087,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 195.1 +63: Time: 0.134 0.067 199.9 63: (ns/day) (hour/ns) -63: Performance: 1584.922 0.015 +63: Performance: 21.962 1.093 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62030,9 +62105,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 194.5 +63: Time: 0.074 0.037 199.8 63: (ns/day) (hour/ns) -63: Performance: 913.071 0.026 +63: Performance: 21.037 1.141 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62048,13 +62123,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 191.1 +63: Time: 0.072 0.036 199.6 63: (ns/day) (hour/ns) -63: Performance: 950.595 0.025 +63: Performance: 21.671 1.107 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (165 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -62123,9 +62198,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 195.1 +63: Time: 0.138 0.069 199.9 63: (ns/day) (hour/ns) -63: Performance: 1572.784 0.015 +63: Performance: 21.303 1.127 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62141,9 +62216,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 194.5 +63: Time: 0.076 0.038 199.8 63: (ns/day) (hour/ns) -63: Performance: 994.054 0.024 +63: Performance: 20.364 1.179 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62159,13 +62234,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 191.0 +63: Time: 0.074 0.037 199.6 63: (ns/day) (hour/ns) -63: Performance: 940.453 0.026 +63: Performance: 21.000 1.143 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (11 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (161 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -62236,9 +62311,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 195.7 +63: Time: 0.154 0.077 199.9 63: (ns/day) (hour/ns) -63: Performance: 1372.070 0.017 +63: Performance: 19.127 1.255 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62254,9 +62329,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 194.6 +63: Time: 0.085 0.043 199.8 63: (ns/day) (hour/ns) -63: Performance: 915.378 0.026 +63: Performance: 18.196 1.319 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62272,14 +62347,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 191.6 +63: Time: 0.083 0.042 199.7 63: (ns/day) (hour/ns) -63: Performance: 844.727 0.028 +63: Performance: 18.659 1.286 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms) -63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (76 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (180 ms) +63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1260 ms total) 63: 63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 63: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -62350,9 +62425,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 195.9 +63: Time: 0.259 0.129 199.9 63: (ns/day) (hour/ns) -63: Performance: 1025.911 0.023 +63: Performance: 11.357 2.113 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62368,9 +62443,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 194.7 +63: Time: 0.140 0.070 199.9 63: (ns/day) (hour/ns) -63: Performance: 752.710 0.032 +63: Performance: 11.116 2.159 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62386,14 +62461,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 191.9 +63: Time: 0.138 0.069 199.8 63: (ns/day) (hour/ns) -63: Performance: 733.744 0.033 +63: Performance: 11.287 2.126 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) -63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (12 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (286 ms) +63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (286 ms total) 63: 63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -62493,9 +62568,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 190.8 +63: Time: 0.133 0.067 199.8 63: (ns/day) (hour/ns) -63: Performance: 1787.752 0.013 +63: Performance: 21.995 1.091 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62512,9 +62587,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.0 +63: Time: 0.074 0.037 199.6 63: (ns/day) (hour/ns) -63: Performance: 1115.421 0.022 +63: Performance: 20.949 1.146 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62531,13 +62606,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.3 +63: Time: 0.074 0.037 199.6 63: (ns/day) (hour/ns) -63: Performance: 1174.889 0.020 +63: Performance: 20.930 1.147 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (164 ms) 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -62635,9 +62710,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 195.0 +63: Time: 0.168 0.084 199.9 63: (ns/day) (hour/ns) -63: Performance: 1387.209 0.017 +63: Performance: 17.509 1.371 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62654,9 +62729,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 193.8 +63: Time: 0.093 0.046 199.8 63: (ns/day) (hour/ns) -63: Performance: 893.559 0.027 +63: Performance: 16.742 1.433 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62673,18 +62748,18 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 191.1 +63: Time: 0.089 0.045 199.7 63: (ns/day) (hour/ns) -63: Performance: 857.159 0.028 +63: Performance: 17.458 1.375 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms) -63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (25 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (194 ms) +63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (359 ms total) 63: 63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -63: Setting the AWH bias MC random seed to -17051779 +63: Setting the AWH bias MC random seed to -806511162 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -62715,7 +62790,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -285221281 +63: Setting the AWH bias MC random seed to -268750867 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -62795,9 +62870,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.004 0.002 193.3 +63: Time: 0.171 0.086 199.8 63: (ns/day) (hour/ns) -63: Performance: 715.101 0.034 +63: Performance: 17.140 1.400 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62813,9 +62888,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 190.6 +63: Time: 0.093 0.046 199.6 63: (ns/day) (hour/ns) -63: Performance: 631.216 0.038 +63: Performance: 16.724 1.435 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62831,15 +62906,15 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.002 192.2 +63: Time: 0.093 0.047 199.6 63: (ns/day) (hour/ns) -63: Performance: 478.154 0.050 +63: Performance: 16.717 1.436 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (33 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (229 ms) 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -63: Setting the AWH bias MC random seed to -564171329 +63: Setting the AWH bias MC random seed to -146850390 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -62870,7 +62945,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -79694402 +63: Setting the AWH bias MC random seed to -1210860043 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -62950,9 +63025,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.004 0.002 193.5 +63: Time: 0.209 0.105 199.8 63: (ns/day) (hour/ns) -63: Performance: 678.704 0.035 +63: Performance: 14.023 1.712 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62968,9 +63043,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 191.1 +63: Time: 0.114 0.057 199.7 63: (ns/day) (hour/ns) -63: Performance: 538.022 0.045 +63: Performance: 13.663 1.757 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62986,14 +63061,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 190.7 +63: Time: 0.110 0.055 199.7 63: (ns/day) (hour/ns) -63: Performance: 550.091 0.044 +63: Performance: 14.169 1.694 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (33 ms) -63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (67 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (267 ms) +63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (497 ms total) 63: 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 63: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -63086,9 +63161,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.007 0.004 198.1 +63: Time: 0.240 0.120 199.9 63: (ns/day) (hour/ns) -63: Performance: 389.467 0.062 +63: Performance: 12.243 1.960 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63104,9 +63179,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.004 0.002 196.7 +63: Time: 0.134 0.067 199.8 63: (ns/day) (hour/ns) -63: Performance: 340.022 0.071 +63: Performance: 11.625 2.064 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63122,14 +63197,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.004 0.002 192.4 +63: Time: 0.126 0.063 199.7 63: (ns/day) (hour/ns) -63: Performance: 333.622 0.072 +63: Performance: 12.322 1.948 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (45 ms) -63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (45 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (301 ms) +63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (301 ms total) 63: 63: [----------] 3 tests from Checking/InitialConstraintsTest 63: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -63160,7 +63235,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -95586568 +63: Setting the LD random seed to -339741714 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -63184,12 +63259,15 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 12 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.000 177.5 +63: Time: 0.028 0.014 199.0 63: (ns/day) (hour/ns) -63: Performance: 378.078 0.063 +63: Performance: 12.435 1.930 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (4 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (26 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/1 63: Number of degrees of freedom in T-Coupling group rest is 11.00 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -63218,7 +63296,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to 1003747047 +63: Setting the LD random seed to -1150327593 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -63243,11 +63321,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 192.3 +63: Time: 0.039 0.020 199.5 63: (ns/day) (hour/ns) -63: Performance: 265.291 0.090 +63: Performance: 8.848 2.713 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (4 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (28 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -63282,7 +63360,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -277957410 +63: Setting the LD random seed to 1878904670 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -63307,17 +63385,17 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.000 185.7 +63: Time: 0.039 0.019 199.3 63: (ns/day) (hour/ns) -63: Performance: 358.622 0.067 +63: Performance: 8.940 2.685 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (4 ms) -63: [----------] 3 tests from Checking/InitialConstraintsTest (13 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (31 ms) +63: [----------] 3 tests from Checking/InitialConstraintsTest (87 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 76 tests from 13 test suites ran. (1496 ms total) +63: [==========] 76 tests from 13 test suites ran. (6932 ms total) 63: [ PASSED ] 76 tests. -63/87 Test #63: MdrunIOTests .............................. Passed 1.51 sec +63/87 Test #63: MdrunIOTests .............................. Passed 6.96 sec test 64 Start 64: MdrunTestsOneRank @@ -63368,7 +63446,7 @@ 64: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 64: starting mdrun 'Channel_coco in octane membrane' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -336671051 +64: Setting the LD random seed to -153747521 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -63410,13 +63488,13 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 39 % of the run time was spent in pair search, +64: NOTE: 37 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.283 0.142 199.9 +64: Time: 0.179 0.089 199.8 64: (ns/day) (hour/ns) -64: Performance: 9.149 2.623 +64: Performance: 14.485 1.657 64: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 64: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 64: @@ -63441,15 +63519,15 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 26 % of the run time was spent in pair search, +64: NOTE: 20 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.187 0.093 199.8 +64: Time: 0.128 0.064 199.8 64: (ns/day) (hour/ns) -64: Performance: 13.883 1.729 -64: [ OK ] CompelTest.SwapCanRun (480 ms) -64: [----------] 1 test from CompelTest (480 ms total) +64: Performance: 20.282 1.183 +64: [ OK ] CompelTest.SwapCanRun (435 ms) +64: [----------] 1 test from CompelTest (435 ms total) 64: 64: [----------] 6 tests from BondedInteractionsTest 64: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -63495,17 +63573,17 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 184.4 +64: Time: 0.000 0.000 182.8 64: (ns/day) (hour/ns) -64: Performance: 488.393 0.049 -64: Setting the LD random seed to 1070521820 +64: Performance: 526.727 0.046 +64: Setting the LD random seed to -794829889 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) +64: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -63545,14 +63623,14 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 16 % of the run time was spent in pair search, +64: NOTE: 18 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 184.4 +64: Time: 0.000 0.000 184.1 64: (ns/day) (hour/ns) -64: Performance: 534.495 0.045 -64: Setting the LD random seed to -1245325569 +64: Performance: 565.348 0.042 +64: Setting the LD random seed to 2130375671 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -63599,14 +63677,14 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 14 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 182.7 +64: Time: 0.000 0.000 182.9 64: (ns/day) (hour/ns) -64: Performance: 530.583 0.045 -64: Setting the LD random seed to 1056874459 +64: Performance: 552.421 0.043 +64: Setting the LD random seed to -1078997211 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -63653,14 +63731,14 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 16 % of the run time was spent in pair search, +64: NOTE: 18 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) 64: Time: 0.000 0.000 184.4 64: (ns/day) (hour/ns) -64: Performance: 543.310 0.044 -64: Setting the LD random seed to 2009038590 +64: Performance: 564.467 0.043 +64: Setting the LD random seed to -327204873 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -63707,14 +63785,14 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 68 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 193.5 +64: Time: 0.000 0.000 184.8 64: (ns/day) (hour/ns) -64: Performance: 186.126 0.129 -64: Setting the LD random seed to -6293643 +64: Performance: 549.906 0.044 +64: Setting the LD random seed to -1780973953 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -63761,22 +63839,22 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 16 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 184.9 +64: Time: 0.000 0.000 185.6 64: (ns/day) (hour/ns) -64: Performance: 546.588 0.044 -64: Setting the LD random seed to -101516547 +64: Performance: 556.663 0.043 +64: Setting the LD random seed to 762787327 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) -64: [----------] 6 tests from BondedInteractionsTest (24 ms total) +64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (3 ms) +64: [----------] 6 tests from BondedInteractionsTest (22 ms total) 64: 64: [----------] 2 tests from BoxDeformationTest 64: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -63811,26 +63889,26 @@ 64: starting mdrun 'Argon' 64: 0 steps, 0.0 ps. 64: -64: NOTE: 22 % of the run time was spent in pair search, +64: NOTE: 20 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 158.1 +64: Time: 0.000 0.000 157.2 64: (ns/day) (hour/ns) -64: Performance: 1243.183 0.019 +64: Performance: 1325.001 0.018 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 902692295 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -833134999 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: -64: Setting gen_seed to -1122565 +64: Setting gen_seed to -524421 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms) +64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) 64: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -63858,7 +63936,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 20 steps, 0.0 ps. -64: Setting the LD random seed to -1090716163 +64: Setting the LD random seed to -1209847809 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -63876,17 +63954,13 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 2 % of the run time was spent in domain decomposition, -64: 10 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.077 0.039 199.8 +64: Time: 0.033 0.017 199.4 64: (ns/day) (hour/ns) -64: Performance: 93.726 0.256 +64: Performance: 216.117 0.111 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1334 ms) -64: [----------] 2 tests from BoxDeformationTest (1338 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1299 ms) +64: [----------] 2 tests from BoxDeformationTest (1303 ms total) 64: 64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -63924,7 +63998,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 1845133151 +64: Setting the LD random seed to -1162092585 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -63945,9 +64019,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.093 0.047 199.7 +64: Time: 0.005 0.003 196.6 64: (ns/day) (hour/ns) -64: Performance: 9.259 2.592 +64: Performance: 164.947 0.146 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -63982,7 +64056,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 2147393333 +64: Setting the LD random seed to -1478826001 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64003,9 +64077,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.084 0.042 199.7 +64: Time: 0.004 0.002 195.6 64: (ns/day) (hour/ns) -64: Performance: 10.328 2.324 +64: Performance: 206.890 0.116 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -64013,7 +64087,7 @@ 64: 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (25011 ms) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23158 ms) 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -64049,7 +64123,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -2039545922 +64: Setting the LD random seed to -539467913 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64070,9 +64144,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.094 0.047 199.7 +64: Time: 0.005 0.003 196.5 64: (ns/day) (hour/ns) -64: Performance: 9.227 2.601 +64: Performance: 168.757 0.142 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -64109,7 +64183,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -152897609 +64: Setting the LD random seed to -529089 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64129,22 +64203,18 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 11 % of the run time was spent in domain decomposition, -64: 2 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.083 0.041 199.7 +64: Time: 0.004 0.002 195.1 64: (ns/day) (hour/ns) -64: Performance: 10.439 2.299 +64: Performance: 213.849 0.112 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (129 ms) -64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (25140 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (26 ms) +64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23184 ms total) 64: 64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -64175,7 +64245,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -445715465 +64: Setting the LD random seed to -9963795 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -64190,9 +64260,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.041 0.021 199.3 +64: Time: 0.001 0.001 187.4 64: (ns/day) (hour/ns) -64: Performance: 20.813 1.153 +64: Performance: 748.735 0.032 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -64222,7 +64292,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -557621 +64: Setting the LD random seed to -172196036 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -64237,17 +64307,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.048 0.024 199.4 +64: Time: 0.001 0.001 188.4 64: (ns/day) (hour/ns) -64: Performance: 18.060 1.329 +64: Performance: 655.550 0.037 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (64 ms) -64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (64 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (9 ms) +64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (10 ms total) 64: 64: [----------] 12 tests from FreezeWorks/FreezeGroupTest 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -64324,12 +64394,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.089 0.044 199.7 +64: Time: 0.002 0.001 191.2 64: (ns/day) (hour/ns) -64: Performance: 17.476 1.373 +64: Performance: 856.034 0.028 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (61 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (9 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -64403,12 +64473,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.089 0.044 199.7 +64: Time: 0.002 0.001 190.7 64: (ns/day) (hour/ns) -64: Performance: 17.508 1.371 +64: Performance: 884.112 0.027 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (59 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (9 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -64483,12 +64553,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.086 0.043 199.7 +64: Time: 0.002 0.001 190.9 64: (ns/day) (hour/ns) -64: Performance: 17.974 1.335 +64: Performance: 838.214 0.029 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (58 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (9 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -64563,12 +64633,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.115 0.057 199.8 +64: Time: 0.002 0.001 191.7 64: (ns/day) (hour/ns) -64: Performance: 13.557 1.770 +64: Performance: 822.363 0.029 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (71 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (9 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -64642,12 +64712,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.116 0.058 199.8 +64: Time: 0.002 0.001 191.8 64: (ns/day) (hour/ns) -64: Performance: 13.361 1.796 +64: Performance: 829.896 0.029 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (72 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (9 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 64: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 64: Parrinello-Rahman is not implemented in md-vv. @@ -64721,12 +64791,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.106 0.053 199.8 +64: Time: 0.002 0.001 192.4 64: (ns/day) (hour/ns) -64: Performance: 14.616 1.642 +64: Performance: 788.562 0.030 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (70 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (12 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -64796,12 +64866,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.108 0.054 199.8 +64: Time: 0.002 0.001 192.2 64: (ns/day) (hour/ns) -64: Performance: 14.364 1.671 +64: Performance: 863.742 0.028 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (71 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (12 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -64871,12 +64941,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.106 0.053 199.8 +64: Time: 0.002 0.001 191.5 64: (ns/day) (hour/ns) -64: Performance: 14.695 1.633 +64: Performance: 847.140 0.028 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (69 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (12 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -64946,12 +65016,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.084 0.042 199.8 +64: Time: 0.002 0.001 191.3 64: (ns/day) (hour/ns) -64: Performance: 18.597 1.291 +64: Performance: 879.582 0.027 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (73 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (28 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -65021,12 +65091,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.087 0.044 199.7 +64: Time: 0.002 0.001 191.8 64: (ns/day) (hour/ns) -64: Performance: 17.758 1.352 +64: Performance: 779.888 0.031 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (75 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (28 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -65096,13 +65166,13 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.085 0.042 199.7 +64: Time: 0.002 0.001 190.7 64: (ns/day) (hour/ns) -64: Performance: 18.311 1.311 +64: Performance: 842.762 0.028 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (75 ms) -64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (758 ms total) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (28 ms) +64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (170 ms total) 64: 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -65148,7 +65218,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -109170787 +64: Setting gen_seed to -687931916 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65156,15 +65226,12 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 11 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.064 0.032 199.6 +64: Time: 0.002 0.001 186.7 64: (ns/day) (hour/ns) -64: Performance: 48.262 0.497 +64: Performance: 1370.662 0.018 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (39 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (10 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -65207,7 +65274,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -370247697 +64: Setting gen_seed to -279256071 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65215,15 +65282,12 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 10 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.065 0.033 199.6 +64: Time: 0.002 0.001 186.6 64: (ns/day) (hour/ns) -64: Performance: 47.719 0.503 +64: Performance: 1383.747 0.017 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (39 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (10 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -65267,7 +65331,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to 1874389487 +64: Setting gen_seed to -319619443 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65276,11 +65340,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.085 0.043 199.7 +64: Time: 0.003 0.002 190.8 64: (ns/day) (hour/ns) -64: Performance: 36.463 0.658 +64: Performance: 1027.241 0.023 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (49 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (10 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -65323,7 +65387,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -33554458 +64: Setting gen_seed to -67420673 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65332,19 +65396,19 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.085 0.043 199.7 +64: Time: 0.002 0.001 187.2 64: (ns/day) (hour/ns) -64: Performance: 36.331 0.661 +64: Performance: 1460.914 0.016 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (49 ms) -64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (178 ms total) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (9 ms) +64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (40 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 28 tests from 7 test suites ran. (28040 ms total) +64: [==========] 28 tests from 7 test suites ran. (25238 ms total) 64: [ PASSED ] 27 tests. 64: [ SKIPPED ] 1 test, listed below: 64: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -64/87 Test #64: MdrunTestsOneRank ......................... Passed 28.06 sec +64/87 Test #64: MdrunTestsOneRank ......................... Passed 25.26 sec test 65 Start 65: MdrunTestsTwoRanks @@ -65395,7 +65459,7 @@ 65: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 65: starting mdrun 'Channel_coco in octane membrane' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -1053125 +65: Setting the LD random seed to -9233 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -65440,28 +65504,19 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 64.2%. -65: The balanceable part of the MD step is 13%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 8.4%. +65: Average load imbalance: 6.5%. +65: The balanceable part of the MD step is 21%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 1.4%. 65: -65: NOTE: 8.4 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 18 % of the run time was spent in domain decomposition, -65: 9 % of the run time was spent in pair search, +65: NOTE: 7 % of the run time was spent in domain decomposition, +65: 31 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 8 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options -65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.256 0.564 399.9 +65: Time: 0.471 0.118 399.7 65: (ns/day) (hour/ns) -65: Performance: 2.297 10.446 +65: Performance: 10.987 2.184 65: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 65: @@ -65486,15 +65541,15 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 14 % of the run time was spent in pair search, +65: NOTE: 23 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.649 0.162 399.8 +65: Time: 0.345 0.086 399.5 65: (ns/day) (hour/ns) -65: Performance: 7.980 3.007 -65: [ OK ] CompelTest.SwapCanRun (1481 ms) -65: [----------] 1 test from CompelTest (1481 ms total) +65: Performance: 15.028 1.597 +65: [ OK ] CompelTest.SwapCanRun (496 ms) +65: [----------] 1 test from CompelTest (496 ms total) 65: 65: [----------] 6 tests from BondedInteractionsTest 65: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -65536,22 +65591,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 25 % of the run time was spent in domain decomposition, -65: 20 % of the run time was spent in pair search, +65: NOTE: 24 % of the run time was spent in domain decomposition, +65: 8 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.045 0.011 399.2 +65: Time: 0.002 0.000 380.6 65: (ns/day) (hour/ns) -65: Performance: 7.682 3.124 -65: Setting the LD random seed to -66861 +65: Performance: 213.232 0.113 +65: Setting the LD random seed to 2147020798 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalBondWorks (321 ms) +65: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -65591,25 +65646,21 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 80 % of the run time was spent in domain decomposition, -65: 1 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 9 % of the run time was spent communicating energies, +65: NOTE: 23 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.930 0.254 365.6 +65: Time: 0.002 0.000 381.8 65: (ns/day) (hour/ns) -65: Performance: 0.340 70.676 -65: Setting the LD random seed to -537067523 +65: Performance: 176.818 0.136 +65: Setting the LD random seed to 1335688839 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (1242 ms) +65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) 65: [ RUN ] BondedInteractionsTest.NormalAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -65649,25 +65700,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 85 % of the run time was spent in domain decomposition, -65: 1 % of the run time was spent in pair search, +65: NOTE: 16 % of the run time was spent in domain decomposition, +65: 9 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 6 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.958 0.251 381.1 +65: Time: 0.002 0.000 349.3 65: (ns/day) (hour/ns) -65: Performance: 0.344 69.800 -65: Setting the LD random seed to -621676786 +65: Performance: 200.491 0.120 +65: Setting the LD random seed to -84022281 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalAngleWorks (1192 ms) +65: [ OK ] BondedInteractionsTest.NormalAngleWorks (9 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -65707,22 +65755,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 32 % of the run time was spent in domain decomposition, -65: 12 % of the run time was spent in pair search, +65: NOTE: 18 % of the run time was spent in domain decomposition, +65: 10 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.686 0.171 399.9 +65: Time: 0.002 0.000 373.3 65: (ns/day) (hour/ns) -65: Performance: 0.504 47.632 -65: Setting the LD random seed to -1895830594 +65: Performance: 196.950 0.122 +65: Setting the LD random seed to -1281427093 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (271 ms) +65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (10 ms) 65: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -65762,22 +65810,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 33 % of the run time was spent in domain decomposition, -65: 15 % of the run time was spent in pair search, +65: NOTE: 15 % of the run time was spent in domain decomposition, +65: 11 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.573 0.143 399.9 +65: Time: 0.002 0.000 375.5 65: (ns/day) (hour/ns) -65: Performance: 0.603 39.794 -65: Setting the LD random seed to 904193786 +65: Performance: 184.609 0.130 +65: Setting the LD random seed to 2109730747 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (239 ms) +65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (9 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -65818,22 +65866,22 @@ 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: 65: NOTE: 16 % of the run time was spent in domain decomposition, -65: 25 % of the run time was spent in pair search, +65: 9 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.072 0.018 399.5 +65: Time: 0.002 0.000 374.1 65: (ns/day) (hour/ns) -65: Performance: 4.774 5.027 -65: Setting the LD random seed to 2012934143 +65: Performance: 205.785 0.117 +65: Setting the LD random seed to -174071121 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (80 ms) -65: [----------] 6 tests from BondedInteractionsTest (3348 ms total) +65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (11 ms) +65: [----------] 6 tests from BondedInteractionsTest (53 ms total) 65: 65: [----------] 2 tests from BoxDeformationTest 65: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -65868,27 +65916,27 @@ 65: starting mdrun 'Argon' 65: 0 steps, 0.0 ps. 65: -65: NOTE: 44 % of the run time was spent in domain decomposition, -65: 20 % of the run time was spent in pair search, +65: NOTE: 22 % of the run time was spent in domain decomposition, +65: 16 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.497 0.125 399.0 +65: Time: 0.001 0.000 280.5 65: (ns/day) (hour/ns) -65: Performance: 1.387 17.302 +65: Performance: 721.888 0.033 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1002074071 +65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1097761 65: 65: Generated 1 of the 1 non-bonded parameter combinations 65: 65: Excluding 1 bonded neighbours molecule type 'Argon' 65: -65: Setting gen_seed to -545262597 +65: Setting gen_seed to -17302549 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (276 ms) +65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (7 ms) 65: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -65916,7 +65964,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 20 steps, 0.0 ps. -65: Setting the LD random seed to -1149239425 +65: Setting the LD random seed to -294391873 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -65936,19 +65984,19 @@ 65: 65: 65: Dynamic load balancing report: -65: DLB got disabled because it was unsuitable to use. -65: Average load imbalance: 9.2%. -65: The balanceable part of the MD step is 33%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 3.0%. +65: DLB was off during the run due to low measured imbalance. +65: Average load imbalance: 0.6%. +65: The balanceable part of the MD step is 62%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.4%. 65: 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.242 0.310 399.9 +65: Time: 0.092 0.023 399.0 65: (ns/day) (hour/ns) -65: Performance: 11.689 2.053 +65: Performance: 157.665 0.152 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1714 ms) -65: [----------] 2 tests from BoxDeformationTest (1991 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1361 ms) +65: [----------] 2 tests from BoxDeformationTest (1369 ms total) 65: 65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -65986,7 +66034,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 2134376305 +65: Setting the LD random seed to -84674821 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66006,14 +66054,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 38 % of the run time was spent in domain decomposition, -65: 2 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 9 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.513 0.128 399.8 +65: Time: 0.009 0.002 390.4 65: (ns/day) (hour/ns) -65: Performance: 3.366 7.130 +65: Performance: 184.694 0.130 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -66048,7 +66095,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -537133069 +65: Setting the LD random seed to -136361025 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66068,17 +66115,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 14 % of the run time was spent in domain decomposition, -65: 5 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 11 % of the run time was spent communicating energies, +65: NOTE: 13 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.256 0.564 399.9 +65: Time: 0.007 0.002 388.0 65: (ns/day) (hour/ns) -65: Performance: 0.766 31.340 +65: Performance: 240.135 0.100 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -66086,7 +66129,7 @@ 65: 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (33609 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23122 ms) 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -66122,7 +66165,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -1107296298 +65: Setting the LD random seed to -746636164 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66142,10 +66185,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 11 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.336 0.084 399.6 +65: Time: 0.008 0.002 390.0 65: (ns/day) (hour/ns) -65: Performance: 5.133 4.676 +65: Performance: 204.831 0.117 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -66182,7 +66228,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -21013761 +65: Setting the LD random seed to -142610058 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66202,22 +66248,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 12 % of the run time was spent in domain decomposition, -65: 3 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 14 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.300 0.075 399.6 +65: Time: 0.007 0.002 387.3 65: (ns/day) (hour/ns) -65: Performance: 5.762 4.165 +65: Performance: 244.989 0.098 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (391 ms) -65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (34000 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (35 ms) +65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23158 ms total) 65: 65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -66248,7 +66293,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -142950689 +65: Setting the LD random seed to -33829386 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -66262,14 +66307,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 32 % of the run time was spent in domain decomposition, -65: 2 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 26 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.208 0.052 399.4 +65: Time: 0.003 0.001 372.4 65: (ns/day) (hour/ns) -65: Performance: 8.294 2.894 +65: Performance: 583.461 0.041 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -66299,7 +66343,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -134418439 +65: Setting the LD random seed to -553682209 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -66313,22 +66357,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 8 % of the run time was spent in domain decomposition, -65: 10 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 28 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.189 0.047 399.3 +65: Time: 0.003 0.001 375.3 65: (ns/day) (hour/ns) -65: Performance: 9.141 2.625 +65: Performance: 502.200 0.048 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (933 ms) -65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (933 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (12 ms) +65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (12 ms total) 65: 65: [----------] 12 tests from FreezeWorks/FreezeGroupTest 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -66407,25 +66450,31 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 15.4%. -65: The balanceable part of the MD step is 29%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 4.4%. +65: Average load imbalance: 28.3%. +65: The balanceable part of the MD step is 43%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 12.3%. 65: +65: NOTE: 12.3 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 34 % of the run time was spent in domain decomposition, -65: 3 % of the run time was spent in pair search, +65: NOTE: 11 % of the run time was spent in domain decomposition, +65: 4 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 6 % of the run time was spent communicating energies, +65: NOTE: 17 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.090 0.273 399.9 +65: Time: 0.005 0.001 383.7 65: (ns/day) (hour/ns) -65: Performance: 2.853 8.411 +65: Performance: 625.166 0.038 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (419 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (11 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -66501,11 +66550,11 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 16.9%. -65: The balanceable part of the MD step is 46%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 7.9%. +65: Average load imbalance: 29.0%. +65: The balanceable part of the MD step is 44%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 12.7%. 65: -65: NOTE: 7.9 % of the available CPU time was lost due to load imbalance +65: NOTE: 12.7 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); @@ -66513,16 +66562,19 @@ 65: considerable inhomogeneity in the simulated system. 65: 65: NOTE: 11 % of the run time was spent in domain decomposition, -65: 3 % of the run time was spent in pair search, +65: 4 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 16 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.531 0.633 399.7 +65: Time: 0.005 0.001 383.6 65: (ns/day) (hour/ns) -65: Performance: 1.228 19.540 +65: Performance: 619.820 0.039 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (823 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (10 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -66599,25 +66651,31 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 6.2%. -65: The balanceable part of the MD step is 58%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 3.6%. +65: Average load imbalance: 28.4%. +65: The balanceable part of the MD step is 43%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 12.3%. 65: +65: NOTE: 12.3 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 12 % of the run time was spent in domain decomposition, +65: NOTE: 11 % of the run time was spent in domain decomposition, 65: 4 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 6 % of the run time was spent communicating energies, +65: NOTE: 17 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.389 0.098 398.8 +65: Time: 0.005 0.001 383.2 65: (ns/day) (hour/ns) -65: Performance: 7.973 3.010 +65: Performance: 623.791 0.038 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (152 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (11 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -66694,28 +66752,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 10.1%. -65: The balanceable part of the MD step is 56%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 5.7%. +65: Average load imbalance: 20.9%. +65: The balanceable part of the MD step is 51%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 10.6%. 65: -65: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +65: NOTE: 10.6 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 19 % of the run time was spent in domain decomposition, -65: 4 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 15 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.625 0.156 399.8 +65: Time: 0.006 0.002 379.8 65: (ns/day) (hour/ns) -65: Performance: 4.972 4.827 +65: Performance: 500.114 0.048 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (739 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (10 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -66791,27 +66848,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 10.8%. -65: The balanceable part of the MD step is 56%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 6.0%. +65: Average load imbalance: 21.9%. +65: The balanceable part of the MD step is 49%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 10.7%. 65: -65: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +65: NOTE: 10.7 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 11 % of the run time was spent communicating energies, +65: NOTE: 18 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.566 0.392 399.5 +65: Time: 0.005 0.001 384.8 65: (ns/day) (hour/ns) -65: Performance: 1.984 12.096 +65: Performance: 552.233 0.043 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (585 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 65: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 65: Parrinello-Rahman is not implemented in md-vv. @@ -66884,13 +66941,16 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 16 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.290 0.074 391.4 +65: Time: 0.005 0.001 385.4 65: (ns/day) (hour/ns) -65: Performance: 10.488 2.288 +65: Performance: 654.327 0.037 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (587 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (18 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -66959,13 +67019,16 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 16 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.496 0.374 399.6 +65: Time: 0.005 0.001 383.8 65: (ns/day) (hour/ns) -65: Performance: 2.077 11.556 +65: Performance: 618.820 0.039 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (435 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (19 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -67034,13 +67097,16 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 15 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.804 0.451 399.8 +65: Time: 0.005 0.001 385.0 65: (ns/day) (hour/ns) -65: Performance: 1.724 13.924 +65: Performance: 577.408 0.042 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (639 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (19 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -67109,16 +67175,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 7 % of the run time was spent communicating energies, +65: NOTE: 13 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.959 0.240 399.3 +65: Time: 0.006 0.001 387.6 65: (ns/day) (hour/ns) -65: Performance: 3.238 7.413 +65: Performance: 522.507 0.046 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (448 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (64 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -67187,13 +67253,16 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 19 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.275 0.069 398.4 +65: Time: 0.004 0.001 382.0 65: (ns/day) (hour/ns) -65: Performance: 11.260 2.131 +65: Performance: 728.906 0.033 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (314 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (64 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -67262,21 +67331,17 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 12 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 5 % of the run time was spent communicating energies, +65: NOTE: 19 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.192 0.298 399.9 +65: Time: 0.004 0.001 381.4 65: (ns/day) (hour/ns) -65: Performance: 2.609 9.198 +65: Performance: 727.849 0.033 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (660 ms) -65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (5806 ms total) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (60 ms) +65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (301 ms total) 65: 65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -67322,7 +67387,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 1743618040 +65: Setting gen_seed to -335548273 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67333,21 +67398,24 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 3.1%. -65: The balanceable part of the MD step is 26%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.8%. +65: Average load imbalance: 7.9%. +65: The balanceable part of the MD step is 45%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 3.6%. 65: 65: -65: NOTE: 27 % of the run time was spent in domain decomposition, -65: 6 % of the run time was spent in pair search, +65: NOTE: 10 % of the run time was spent in domain decomposition, +65: 5 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 23 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.978 0.244 399.9 +65: Time: 0.003 0.001 380.2 65: (ns/day) (hour/ns) -65: Performance: 6.361 3.773 +65: Performance: 1820.790 0.013 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (516 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -67390,7 +67458,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 1058406223 +65: Setting gen_seed to -40501265 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67401,21 +67469,24 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 0.0%. -65: The balanceable part of the MD step is 57%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.0%. +65: Average load imbalance: 8.3%. +65: The balanceable part of the MD step is 45%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 3.7%. 65: 65: -65: NOTE: 14 % of the run time was spent in domain decomposition, -65: 6 % of the run time was spent in pair search, +65: NOTE: 11 % of the run time was spent in domain decomposition, +65: 5 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 22 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.287 0.072 399.6 +65: Time: 0.003 0.001 379.9 65: (ns/day) (hour/ns) -65: Performance: 21.665 1.108 +65: Performance: 1859.989 0.013 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (135 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -67459,7 +67530,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -135286855 +65: Setting gen_seed to -34146823 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67470,23 +67541,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 20.4%. -65: The balanceable part of the MD step is 47%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 9.7%. +65: Average load imbalance: 6.9%. +65: The balanceable part of the MD step is 50%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 3.4%. 65: -65: NOTE: 9.7 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. +65: +65: NOTE: 20 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.550 0.138 399.8 +65: Time: 0.003 0.001 380.6 65: (ns/day) (hour/ns) -65: Performance: 11.297 2.124 +65: Performance: 1703.796 0.014 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (376 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -67529,7 +67597,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -8536101 +65: Setting gen_seed to -287855622 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67540,29 +67608,28 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 4.6%. -65: The balanceable part of the MD step is 52%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 2.4%. +65: Average load imbalance: 6.4%. +65: The balanceable part of the MD step is 53%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 3.4%. 65: 65: -65: NOTE: 25 % of the run time was spent in domain decomposition, -65: 5 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 21 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.714 0.179 399.9 +65: Time: 0.004 0.001 382.1 65: (ns/day) (hour/ns) -65: Performance: 8.703 2.758 +65: Performance: 1614.000 0.015 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (267 ms) -65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (1296 ms total) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (5 ms) +65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (22 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 28 tests from 7 test suites ran. (48925 ms total) +65: [==========] 28 tests from 7 test suites ran. (25483 ms total) 65: [ PASSED ] 27 tests. 65: [ SKIPPED ] 1 test, listed below: 65: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 48.94 sec +65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 25.51 sec test 66 Start 66: MdrunSingleRankAlgorithmsTests @@ -67604,7 +67671,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Alanine dipeptide in vacuo' 66: 200 steps, 0.4 ps. -66: Setting the LD random seed to -536945221 +66: Setting the LD random seed to -152315409 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -67637,11 +67704,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 2.972 1.486 200.0 +66: Time: 0.021 0.011 198.9 66: (ns/day) (hour/ns) -66: Performance: 23.369 1.027 -66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (1551 ms) -66: [----------] 1 test from DispersionCorrectionTest (1552 ms total) +66: Performance: 3226.505 0.007 +66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (57 ms) +66: [----------] 1 test from DispersionCorrectionTest (57 ms total) 66: 66: [----------] 1 test from OriresTest 66: [ RUN ] OriresTest.OriresCanRun @@ -67670,7 +67737,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 66: 10 steps, 0.0 ps. -66: Setting the LD random seed to -143130645 +66: Setting the LD random seed to 325562079 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -67697,11 +67764,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.109 0.055 199.7 +66: Time: 0.007 0.003 197.0 66: (ns/day) (hour/ns) -66: Performance: 34.824 0.689 -66: [ OK ] OriresTest.OriresCanRun (368 ms) -66: [----------] 1 test from OriresTest (368 ms total) +66: Performance: 565.227 0.042 +66: [ OK ] OriresTest.OriresCanRun (314 ms) +66: [----------] 1 test from OriresTest (315 ms total) 66: 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -67733,7 +67800,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -1909073281 +66: Setting the LD random seed to 2143287777 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -67752,13 +67819,13 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.397 0.198 199.9 +66: Time: 0.020 0.010 198.7 66: (ns/day) (hour/ns) -66: Performance: 22.867 1.050 +66: Performance: 459.261 0.052 66: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 66: -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (46878 ms) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (39721 ms) 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 66: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 66: The supported numbers are > 1. @@ -67802,7 +67869,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -1511657569 +66: Setting the LD random seed to 2147415422 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -67819,18 +67886,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.007 0.004 198.1 +66: Time: 0.010 0.005 198.5 66: (ns/day) (hour/ns) -66: Performance: 1203.756 0.020 +66: Performance: 896.619 0.027 66: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (18669 ms) -66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (65548 ms total) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16406 ms) +66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56128 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 5 tests from 3 test suites ran. (67498 ms total) +66: [==========] 5 tests from 3 test suites ran. (56534 ms total) 66: [ PASSED ] 5 tests. -66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 67.53 sec +66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 56.56 sec test 67 Start 67: Minimize1RankTests @@ -67901,7 +67968,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (176 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (188 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -68031,7 +68098,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (50 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (48 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -68103,7 +68170,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (48 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -68273,7 +68340,7 @@ 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (8 ms) -67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (435 ms total) +67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (443 ms total) 67: 67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -68325,7 +68392,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -68441,7 +68508,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -68504,7 +68571,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (50 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (48 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -68570,7 +68637,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (50 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (48 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -68654,13 +68721,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (50 ms) -67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (163 ms total) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (48 ms) +67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (157 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 12 tests from 2 test suites ran. (623 ms total) +67: [==========] 12 tests from 2 test suites ran. (635 ms total) 67: [ PASSED ] 12 tests. -67/87 Test #67: Minimize1RankTests ........................ Passed 0.65 sec +67/87 Test #67: Minimize1RankTests ........................ Passed 0.66 sec test 68 Start 68: Minimize2RankTests @@ -68731,7 +68798,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (168 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (185 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -68796,7 +68863,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (137 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (148 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -68933,7 +69000,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (56 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -69014,7 +69081,7 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (11 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -69103,7 +69170,7 @@ 68: 68: This run will generate roughly 0 Mb of data 68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (12 ms) -68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (437 ms total) +68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (457 ms total) 68: 68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -69155,7 +69222,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (9 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -69208,7 +69275,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (9 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -69243,7 +69310,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -69306,7 +69373,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (49 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (93 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -69372,7 +69439,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (49 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (53 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -69418,12 +69485,12 @@ 68: 68: This run will generate roughly 0 Mb of data 68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (46 ms) -68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (157 ms total) +68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (218 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 2 test suites ran. (619 ms total) +68: [==========] 12 tests from 2 test suites ran. (707 ms total) 68: [ PASSED ] 12 tests. -68/87 Test #68: Minimize2RankTests ........................ Passed 0.65 sec +68/87 Test #68: Minimize2RankTests ........................ Passed 0.73 sec test 69 Start 69: MdrunNonIntegratorTests @@ -69444,9 +69511,9 @@ 69: 69: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 69: total useful -69: Ewald all geom. 4xM 0.272 0.2717 4.3805 2.3175 -69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (37 ms) -69: [----------] 1 test from NonbondedBenchTest (37 ms total) +69: Ewald all geom. 4xM 0.308 0.3076 3.8703 2.0476 +69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (39 ms) +69: [----------] 1 test from NonbondedBenchTest (39 ms total) 69: 69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -69497,9 +69564,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.001 194.0 +69: Time: 0.004 0.002 195.1 69: (ns/day) (hour/ns) -69: Performance: 1101.483 0.022 +69: Performance: 782.000 0.031 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -69515,18 +69582,18 @@ 69: trr version: GMX_trn_file (single precision) 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 192.0 +69: Time: 0.001 0.000 191.4 69: (ns/day) (hour/ns) -69: Performance: 3508.311 0.007 +69: Performance: 3496.364 0.007 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (10 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (11 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -69577,7 +69644,7 @@ 69: Core t (s) Wall t (s) (%) 69: Time: 0.002 0.001 195.8 69: (ns/day) (hour/ns) -69: Performance: 1366.288 0.018 +69: Performance: 1319.467 0.018 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -69592,18 +69659,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 11 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 192.0 +69: Time: 0.001 0.001 194.9 69: (ns/day) (hour/ns) -69: Performance: 3860.021 0.006 +69: Performance: 2125.809 0.011 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (9 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (8 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -69648,9 +69715,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.9 +69: Time: 0.002 0.001 192.6 69: (ns/day) (hour/ns) -69: Performance: 1788.790 0.013 +69: Performance: 1770.794 0.014 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 69: @@ -69666,18 +69733,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 192.4 +69: Time: 0.001 0.000 192.3 69: (ns/day) (hour/ns) -69: Performance: 3860.021 0.006 +69: Performance: 3824.081 0.006 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (7 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (8 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -69722,9 +69789,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.3 +69: Time: 0.002 0.001 192.0 69: (ns/day) (hour/ns) -69: Performance: 1777.949 0.013 +69: Performance: 1877.657 0.013 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 69: @@ -69746,7 +69813,7 @@ 69: Core t (s) Wall t (s) (%) 69: Time: 0.001 0.000 191.9 69: (ns/day) (hour/ns) -69: Performance: 3786.474 0.006 +69: Performance: 3977.142 0.006 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -69809,9 +69876,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.0 +69: Time: 0.002 0.001 191.3 69: (ns/day) (hour/ns) -69: Performance: 1827.527 0.013 +69: Performance: 1782.064 0.013 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -69830,14 +69897,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 191.6 +69: Time: 0.001 0.000 191.3 69: (ns/day) (hour/ns) -69: Performance: 4513.255 0.005 +69: Performance: 4394.147 0.005 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (162 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (156 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -69895,9 +69962,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.009 0.004 198.5 +69: Time: 0.009 0.005 198.3 69: (ns/day) (hour/ns) -69: Performance: 338.085 0.071 +69: Performance: 319.003 0.075 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -69912,18 +69979,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 190.6 +69: Time: 0.001 0.000 191.1 69: (ns/day) (hour/ns) -69: Performance: 4372.316 0.005 +69: Performance: 4299.088 0.006 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (140 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (144 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -69977,9 +70044,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.007 0.004 197.6 +69: Time: 0.007 0.004 197.5 69: (ns/day) (hour/ns) -69: Performance: 400.168 0.060 +69: Performance: 397.586 0.060 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 69: @@ -69995,18 +70062,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 26 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 191.4 +69: Time: 0.001 0.000 191.1 69: (ns/day) (hour/ns) -69: Performance: 3561.037 0.007 +69: Performance: 3879.467 0.006 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (148 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (150 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -70060,9 +70127,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.007 0.003 197.7 +69: Time: 0.007 0.004 197.6 69: (ns/day) (hour/ns) -69: Performance: 428.354 0.056 +69: Performance: 401.813 0.060 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 69: @@ -70078,18 +70145,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 24 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 191.7 +69: Time: 0.001 0.000 191.6 69: (ns/day) (hour/ns) -69: Performance: 3805.185 0.006 +69: Performance: 4239.913 0.006 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (147 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (150 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -70172,9 +70239,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 195.6 +69: Time: 0.004 0.002 195.0 69: (ns/day) (hour/ns) -69: Performance: 818.901 0.029 +69: Performance: 813.280 0.030 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -70191,13 +70258,13 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 194.0 +69: Time: 0.001 0.001 193.7 69: (ns/day) (hour/ns) -69: Performance: 2385.054 0.010 +69: Performance: 2474.134 0.010 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -70285,9 +70352,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 195.8 +69: Time: 0.004 0.002 195.5 69: (ns/day) (hour/ns) -69: Performance: 687.259 0.035 +69: Performance: 770.652 0.031 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -70304,13 +70371,13 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.5 +69: Time: 0.001 0.001 193.6 69: (ns/day) (hour/ns) -69: Performance: 2450.515 0.010 +69: Performance: 2542.548 0.009 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -70393,9 +70460,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 195.8 +69: Time: 0.003 0.002 195.6 69: (ns/day) (hour/ns) -69: Performance: 829.710 0.029 +69: Performance: 844.264 0.028 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 69: @@ -70417,9 +70484,9 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 194.0 +69: Time: 0.001 0.001 193.8 69: (ns/day) (hour/ns) -69: Performance: 2278.326 0.011 +69: Performance: 2212.062 0.011 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -70502,9 +70569,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.005 0.002 196.6 +69: Time: 0.004 0.002 196.5 69: (ns/day) (hour/ns) -69: Performance: 626.969 0.038 +69: Performance: 646.307 0.037 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 69: @@ -70522,19 +70589,19 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 25 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.8 +69: Time: 0.001 0.001 193.5 69: (ns/day) (hour/ns) -69: Performance: 2369.459 0.010 +69: Performance: 2059.022 0.012 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: 69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (35 ms) -69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (767 ms total) +69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (773 ms total) 69: 69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -70601,9 +70668,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.6 +69: Time: 0.003 0.002 194.3 69: (ns/day) (hour/ns) -69: Performance: 889.616 0.027 +69: Performance: 878.704 0.027 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70622,9 +70689,9 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.3 +69: Time: 0.001 0.001 193.6 69: (ns/day) (hour/ns) -69: Performance: 1922.782 0.012 +69: Performance: 1934.860 0.012 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -70694,9 +70761,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.7 +69: Time: 0.003 0.002 194.1 69: (ns/day) (hour/ns) -69: Performance: 905.171 0.027 +69: Performance: 881.975 0.027 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70711,13 +70778,13 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 194.1 +69: Time: 0.002 0.001 192.8 69: (ns/day) (hour/ns) -69: Performance: 2008.671 0.012 +69: Performance: 1872.521 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -70787,9 +70854,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.6 +69: Time: 0.003 0.002 193.9 69: (ns/day) (hour/ns) -69: Performance: 927.800 0.026 +69: Performance: 928.080 0.026 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70808,9 +70875,9 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.5 +69: Time: 0.001 0.001 193.2 69: (ns/day) (hour/ns) -69: Performance: 1988.571 0.012 +69: Performance: 1968.870 0.012 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -70880,9 +70947,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.3 +69: Time: 0.003 0.002 194.2 69: (ns/day) (hour/ns) -69: Performance: 918.395 0.026 +69: Performance: 850.793 0.028 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70901,9 +70968,9 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.5 +69: Time: 0.001 0.001 192.9 69: (ns/day) (hour/ns) -69: Performance: 1981.535 0.012 +69: Performance: 1897.903 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -70973,9 +71040,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.5 +69: Time: 0.003 0.002 194.0 69: (ns/day) (hour/ns) -69: Performance: 908.374 0.026 +69: Performance: 904.241 0.027 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70994,9 +71061,9 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.1 +69: Time: 0.001 0.001 189.4 69: (ns/day) (hour/ns) -69: Performance: 1987.288 0.012 +69: Performance: 1919.188 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -71066,9 +71133,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.1 +69: Time: 0.003 0.002 194.3 69: (ns/day) (hour/ns) -69: Performance: 915.529 0.026 +69: Performance: 900.803 0.027 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71083,13 +71150,13 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.0 +69: Time: 0.001 0.001 193.2 69: (ns/day) (hour/ns) -69: Performance: 1902.005 0.013 +69: Performance: 1961.973 0.012 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -71159,9 +71226,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.6 +69: Time: 0.006 0.003 192.8 69: (ns/day) (hour/ns) -69: Performance: 921.141 0.026 +69: Performance: 501.269 0.048 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71176,18 +71243,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.0 +69: Time: 0.003 0.001 193.1 69: (ns/day) (hour/ns) -69: Performance: 1968.241 0.012 +69: Performance: 1017.271 0.024 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (13 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (29 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -71252,9 +71319,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.9 +69: Time: 0.006 0.003 193.8 69: (ns/day) (hour/ns) -69: Performance: 877.328 0.027 +69: Performance: 512.017 0.047 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71269,18 +71336,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.7 +69: Time: 0.002 0.001 193.1 69: (ns/day) (hour/ns) -69: Performance: 1998.246 0.012 +69: Performance: 1210.333 0.020 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (13 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (31 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -71345,9 +71412,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.4 +69: Time: 0.004 0.002 193.4 69: (ns/day) (hour/ns) -69: Performance: 922.521 0.026 +69: Performance: 722.735 0.033 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71362,18 +71429,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.8 +69: Time: 0.002 0.001 192.9 69: (ns/day) (hour/ns) -69: Performance: 1984.727 0.012 +69: Performance: 1502.950 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (13 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (22 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -71438,9 +71505,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.6 +69: Time: 0.005 0.003 195.7 69: (ns/day) (hour/ns) -69: Performance: 910.119 0.026 +69: Performance: 539.268 0.045 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71455,18 +71522,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.2 +69: Time: 0.002 0.001 193.5 69: (ns/day) (hour/ns) -69: Performance: 1988.571 0.012 +69: Performance: 1638.456 0.015 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (13 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (19 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -71531,9 +71598,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.8 +69: Time: 0.003 0.002 194.5 69: (ns/day) (hour/ns) -69: Performance: 891.677 0.027 +69: Performance: 866.957 0.028 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71552,14 +71619,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.5 +69: Time: 0.002 0.001 193.3 69: (ns/day) (hour/ns) -69: Performance: 2013.266 0.012 +69: Performance: 1789.830 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (13 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -71624,9 +71691,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 197.2 +69: Time: 0.004 0.002 197.0 69: (ns/day) (hour/ns) -69: Performance: 687.336 0.035 +69: Performance: 712.207 0.034 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71641,18 +71708,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 194.2 +69: Time: 0.001 0.001 193.5 69: (ns/day) (hour/ns) -69: Performance: 1742.742 0.014 +69: Performance: 1919.786 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (14 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (15 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -71719,7 +71786,7 @@ 69: Core t (s) Wall t (s) (%) 69: Time: 0.004 0.002 197.2 69: (ns/day) (hour/ns) -69: Performance: 654.686 0.037 +69: Performance: 732.445 0.033 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71734,13 +71801,13 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.5 +69: Time: 0.001 0.001 192.9 69: (ns/day) (hour/ns) -69: Performance: 1896.735 0.013 +69: Performance: 1994.365 0.012 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -71810,9 +71877,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 197.4 +69: Time: 0.004 0.002 197.1 69: (ns/day) (hour/ns) -69: Performance: 682.614 0.035 +69: Performance: 715.184 0.034 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71827,11 +71894,11 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.5 +69: Time: 0.001 0.001 192.9 69: (ns/day) (hour/ns) 69: Performance: 2031.188 0.012 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file @@ -71903,9 +71970,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 197.6 +69: Time: 0.004 0.002 197.1 69: (ns/day) (hour/ns) -69: Performance: 657.410 0.037 +69: Performance: 711.057 0.034 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71920,13 +71987,13 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.7 +69: Time: 0.001 0.001 193.1 69: (ns/day) (hour/ns) -69: Performance: 1905.535 0.013 +69: Performance: 1909.669 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -71996,9 +72063,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 197.1 +69: Time: 0.004 0.002 195.7 69: (ns/day) (hour/ns) -69: Performance: 733.055 0.033 +69: Performance: 738.946 0.032 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72013,13 +72080,13 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.001 0.001 192.9 69: (ns/day) (hour/ns) -69: Performance: 1911.447 0.013 +69: Performance: 1991.142 0.012 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -72089,9 +72156,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 197.4 +69: Time: 0.004 0.002 197.2 69: (ns/day) (hour/ns) -69: Performance: 682.917 0.035 +69: Performance: 682.010 0.035 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72110,9 +72177,9 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.4 +69: Time: 0.001 0.001 193.0 69: (ns/day) (hour/ns) -69: Performance: 2030.519 0.012 +69: Performance: 1975.182 0.012 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -72182,9 +72249,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 197.5 +69: Time: 0.004 0.002 197.3 69: (ns/day) (hour/ns) -69: Performance: 742.777 0.032 +69: Performance: 746.467 0.032 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72199,13 +72266,13 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.0 +69: Time: 0.001 0.001 193.5 69: (ns/day) (hour/ns) -69: Performance: 1937.294 0.012 +69: Performance: 1964.475 0.012 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -72275,9 +72342,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 197.4 +69: Time: 0.004 0.002 197.1 69: (ns/day) (hour/ns) -69: Performance: 722.227 0.033 +69: Performance: 711.385 0.034 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72292,13 +72359,13 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.2 +69: Time: 0.001 0.001 193.6 69: (ns/day) (hour/ns) -69: Performance: 2019.867 0.012 +69: Performance: 2014.583 0.012 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -72368,9 +72435,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 197.5 +69: Time: 0.004 0.002 197.0 69: (ns/day) (hour/ns) -69: Performance: 726.999 0.033 +69: Performance: 729.323 0.033 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72385,13 +72452,13 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 193.7 +69: Time: 0.001 0.001 175.4 69: (ns/day) (hour/ns) -69: Performance: 1716.999 0.014 +69: Performance: 1837.886 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -72461,9 +72528,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 197.1 +69: Time: 0.004 0.002 197.0 69: (ns/day) (hour/ns) -69: Performance: 749.738 0.032 +69: Performance: 728.030 0.033 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72482,9 +72549,9 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.4 +69: Time: 0.001 0.001 193.6 69: (ns/day) (hour/ns) -69: Performance: 2090.463 0.011 +69: Performance: 2038.582 0.012 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -72554,9 +72621,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 197.4 +69: Time: 0.004 0.002 197.0 69: (ns/day) (hour/ns) -69: Performance: 738.415 0.033 +69: Performance: 740.011 0.032 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72575,9 +72642,9 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.2 +69: Time: 0.001 0.001 192.7 69: (ns/day) (hour/ns) -69: Performance: 2065.927 0.012 +69: Performance: 1916.800 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -72642,9 +72709,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.9 +69: Time: 0.004 0.002 195.1 69: (ns/day) (hour/ns) -69: Performance: 835.901 0.029 +69: Performance: 771.135 0.031 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -72660,13 +72727,13 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 193.5 +69: Time: 0.002 0.001 192.5 69: (ns/day) (hour/ns) -69: Performance: 1548.277 0.016 +69: Performance: 1792.433 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -72731,9 +72798,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 195.1 +69: Time: 0.003 0.002 194.7 69: (ns/day) (hour/ns) -69: Performance: 804.570 0.030 +69: Performance: 821.960 0.029 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -72749,13 +72816,13 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.7 +69: Time: 0.002 0.001 192.3 69: (ns/day) (hour/ns) -69: Performance: 1808.217 0.013 +69: Performance: 1881.672 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -72820,9 +72887,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.9 +69: Time: 0.006 0.003 193.5 69: (ns/day) (hour/ns) -69: Performance: 829.821 0.029 +69: Performance: 457.255 0.052 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -72838,18 +72905,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.5 +69: Time: 0.003 0.001 192.2 69: (ns/day) (hour/ns) -69: Performance: 1867.979 0.013 +69: Performance: 1011.094 0.024 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (24 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (54 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -72909,9 +72976,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.9 +69: Time: 0.005 0.003 195.0 69: (ns/day) (hour/ns) -69: Performance: 843.686 0.028 +69: Performance: 548.096 0.044 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -72927,18 +72994,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.7 +69: Time: 0.002 0.001 192.5 69: (ns/day) (hour/ns) -69: Performance: 1858.960 0.013 +69: Performance: 1408.136 0.017 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (24 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (45 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -72998,9 +73065,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 195.0 +69: Time: 0.005 0.002 195.1 69: (ns/day) (hour/ns) -69: Performance: 840.807 0.029 +69: Performance: 629.146 0.038 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -73016,18 +73083,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 192.3 +69: Time: 0.002 0.001 191.8 69: (ns/day) (hour/ns) -69: Performance: 1886.859 0.013 +69: Performance: 1678.636 0.014 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (24 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (32 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -73087,9 +73154,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 195.0 +69: Time: 0.004 0.002 194.4 69: (ns/day) (hour/ns) -69: Performance: 824.601 0.029 +69: Performance: 793.891 0.030 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -73105,18 +73172,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 190.9 +69: Time: 0.002 0.001 191.9 69: (ns/day) (hour/ns) -69: Performance: 1833.510 0.013 +69: Performance: 1826.443 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (24 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (27 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -73176,9 +73243,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 195.3 +69: Time: 0.003 0.002 194.5 69: (ns/day) (hour/ns) -69: Performance: 831.277 0.029 +69: Performance: 820.100 0.029 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -73194,18 +73261,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.8 +69: Time: 0.002 0.001 192.3 69: (ns/day) (hour/ns) -69: Performance: 1875.942 0.013 +69: Performance: 1823.740 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (24 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (25 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -73265,9 +73332,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 195.2 +69: Time: 0.004 0.002 194.9 69: (ns/day) (hour/ns) -69: Performance: 772.295 0.031 +69: Performance: 795.531 0.030 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -73287,14 +73354,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 192.9 +69: Time: 0.002 0.001 192.0 69: (ns/day) (hour/ns) -69: Performance: 1940.344 0.012 +69: Performance: 1847.809 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (24 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (25 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -73354,9 +73421,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.9 +69: Time: 0.004 0.002 194.8 69: (ns/day) (hour/ns) -69: Performance: 841.611 0.029 +69: Performance: 804.045 0.030 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -73376,14 +73443,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 192.5 +69: Time: 0.002 0.001 190.8 69: (ns/day) (hour/ns) -69: Performance: 1943.405 0.012 +69: Performance: 1831.330 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (24 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (25 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -73443,9 +73510,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.9 +69: Time: 0.003 0.002 194.6 69: (ns/day) (hour/ns) -69: Performance: 845.422 0.028 +69: Performance: 817.163 0.029 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -73461,13 +73528,13 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.3 +69: Time: 0.002 0.001 191.9 69: (ns/day) (hour/ns) -69: Performance: 1843.937 0.013 +69: Performance: 1855.601 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -73532,9 +73599,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.7 +69: Time: 0.004 0.002 194.6 69: (ns/day) (hour/ns) -69: Performance: 849.151 0.028 +69: Performance: 801.534 0.030 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -73554,20 +73621,20 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 192.9 +69: Time: 0.002 0.001 191.5 69: (ns/day) (hour/ns) -69: Performance: 1933.645 0.012 +69: Performance: 1797.139 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (24 ms) -69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (570 ms total) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (25 ms) +69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (691 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 46 tests from 3 test suites ran. (1394 ms total) +69: [==========] 46 tests from 3 test suites ran. (1524 ms total) 69: [ PASSED ] 46 tests. -69/87 Test #69: MdrunNonIntegratorTests ................... Passed 1.42 sec +69/87 Test #69: MdrunNonIntegratorTests ................... Passed 1.55 sec test 70 Start 70: MdrunTpiTests @@ -73604,7 +73671,7 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (181 ms) +70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (209 ms) 70: [ RUN ] Simple/TpiTest.ReproducesOutput/1 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -73632,13 +73699,13 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (137 ms) -70: [----------] 2 tests from Simple/TpiTest (318 ms total) +70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (145 ms) +70: [----------] 2 tests from Simple/TpiTest (354 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 2 tests from 1 test suite ran. (334 ms total) +70: [==========] 2 tests from 1 test suite ran. (362 ms total) 70: [ PASSED ] 2 tests. -70/87 Test #70: MdrunTpiTests ............................. Passed 0.36 sec +70/87 Test #70: MdrunTpiTests ............................. Passed 0.38 sec test 71 Start 71: MdrunMpiTests @@ -73685,16 +73752,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 18 % of the run time was spent in domain decomposition, -71: 10 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in domain decomposition, +71: 8 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 375.3 +71: Time: 0.002 0.001 376.1 71: (ns/day) (hour/ns) -71: Performance: 240.550 0.100 +71: Performance: 172.115 0.139 71: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -33657089 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -13762818 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -73703,7 +73770,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.OneQuantumMol (6 ms) +71: [ OK ] MimicTest.OneQuantumMol (13 ms) 71: [ RUN ] MimicTest.AllQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -73742,15 +73809,15 @@ 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: 71: NOTE: 19 % of the run time was spent in domain decomposition, -71: 8 % of the run time was spent in pair search, +71: 9 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.000 373.8 +71: Time: 0.002 0.000 375.9 71: (ns/day) (hour/ns) -71: Performance: 181.557 0.132 +71: Performance: 173.019 0.139 71: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -76021865 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1116479619 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -73759,7 +73826,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.AllQuantumMol (5 ms) +71: [ OK ] MimicTest.AllQuantumMol (11 ms) 71: [ RUN ] MimicTest.TwoQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -73797,16 +73864,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 15 % of the run time was spent in domain decomposition, -71: 9 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in domain decomposition, +71: 8 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 378.5 +71: Time: 0.002 0.000 359.2 71: (ns/day) (hour/ns) -71: Performance: 244.774 0.098 +71: Performance: 183.163 0.131 71: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -570451713 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -278081573 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -73815,7 +73882,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.TwoQuantumMol (4 ms) +71: [ OK ] MimicTest.TwoQuantumMol (10 ms) 71: [ RUN ] MimicTest.BondCuts 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -73853,16 +73920,16 @@ 71: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 17 % of the run time was spent in domain decomposition, -71: 12 % of the run time was spent in pair search, +71: NOTE: 14 % of the run time was spent in domain decomposition, +71: 9 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 381.2 +71: Time: 0.002 0.001 382.1 71: (ns/day) (hour/ns) -71: Performance: 239.595 0.100 +71: Performance: 156.438 0.153 71: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -806420482 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -274808997 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: @@ -73879,8 +73946,8 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.BondCuts (10 ms) -71: [----------] 4 tests from MimicTest (27 ms total) +71: [ OK ] MimicTest.BondCuts (23 ms) +71: [----------] 4 tests from MimicTest (58 ms total) 71: 71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 71: Generating 1-4 interactions: fudge = 0.5 @@ -73923,7 +73990,7 @@ 71: 71: 71: There was 1 NOTE -71: Setting the LD random seed to -845177897 +71: Setting the LD random seed to 1575215547 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -73932,7 +73999,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to 1471938463 +71: Setting the LD random seed to -1161863170 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -73949,7 +74016,7 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to 1532485207 +71: Setting the LD random seed to 1173841150 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -73964,7 +74031,7 @@ 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to 2136723811 +71: Setting the LD random seed to 1962744815 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -74006,24 +74073,19 @@ 71: 71: Dynamic load balancing report: 71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 14.1%. -71: The balanceable part of the MD step is 51%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 7.2%. +71: Average load imbalance: 5.4%. +71: The balanceable part of the MD step is 52%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 2.8%. 71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 71: -71: NOTE: 7.2 % of the available CPU time was lost due to load imbalance -71: in the domain decomposition. -71: You can consider manually changing the decomposition (option -dd); -71: e.g. by using fewer domains along the box dimension in which there is -71: considerable inhomogeneity in the simulated system. 71: -71: NOTE: 30 % of the run time was spent communicating energies, +71: NOTE: 32 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.008 0.002 393.5 +71: Time: 0.009 0.002 394.1 71: (ns/day) (hour/ns) -71: Performance: 934.620 0.026 +71: Performance: 785.969 0.031 71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped @@ -74055,13 +74117,13 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 17 % of the run time was spent communicating energies, +71: NOTE: 20 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.001 384.9 +71: Time: 0.004 0.001 382.7 71: (ns/day) (hour/ns) -71: Performance: 1820.391 0.013 +71: Performance: 1640.648 0.015 71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped @@ -74095,16 +74157,16 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 8.5%. -71: The balanceable part of the MD step is 6%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 0.5%. +71: Average load imbalance: 4.3%. +71: The balanceable part of the MD step is 5%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 0.2%. 71: 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.034 0.009 398.1 +71: Time: 0.035 0.009 398.1 71: (ns/day) (hour/ns) -71: Performance: 211.684 0.113 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9691 ms) +71: Performance: 203.630 0.118 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9728 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 71: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -74122,10 +74184,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.045 0.011 397.9 +71: Time: 0.046 0.012 397.8 71: (ns/day) (hour/ns) -71: Performance: 159.879 0.150 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5061 ms) +71: Performance: 155.224 0.155 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5091 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -74150,9 +74212,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.033 0.008 397.9 +71: Time: 0.033 0.008 397.7 71: (ns/day) (hour/ns) -71: Performance: 220.629 0.109 +71: Performance: 217.340 0.110 71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (36 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 71: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -74172,9 +74234,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.048 0.012 396.7 +71: Time: 0.047 0.012 396.4 71: (ns/day) (hour/ns) -71: Performance: 151.053 0.159 +71: Performance: 154.496 0.155 71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (25 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped @@ -74182,10 +74244,10 @@ 71: Cannot use two separate PME ranks when there are only two ranks total 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (14824 ms total) +71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (14892 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 16 tests from 2 test suites ran. (14875 ms total) +71: [==========] 16 tests from 2 test suites ran. (14995 ms total) 71: [ PASSED ] 10 tests. 71: [ SKIPPED ] 6 tests, listed below: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -74194,7 +74256,7 @@ 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -71/87 Test #71: MdrunMpiTests ............................. Passed 14.89 sec +71/87 Test #71: MdrunMpiTests ............................. Passed 15.02 sec test 72 Start 72: MdrunMultiSimTests @@ -74231,7 +74293,7 @@ 73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 1 test from 1 test suite ran. (17 ms total) +73: [==========] 1 test from 1 test suite ran. (16 ms total) 73: [ PASSED ] 1 test. 73: 73: YOU HAVE 4 DISABLED TESTS @@ -74296,7 +74358,7 @@ 75: 75: 75: There were 3 NOTEs -75: Setting the LD random seed to -538036385 +75: Setting the LD random seed to -134254643 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -74319,7 +74381,7 @@ 75: Estimate for the relative computational load of the PME mesh part: 1.00 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to 2144828398 +75: Setting the LD random seed to 452571963 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -74361,11 +74423,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.016 0.008 198.8 +75: Time: 0.030 0.015 199.5 75: (ns/day) (hour/ns) -75: Performance: 230.115 0.104 +75: Performance: 121.434 0.198 75: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (11727 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9717 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 75: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 75: Can not increase nstlist because an NVE ensemble is used @@ -74383,11 +74445,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.136 0.068 199.9 +75: Time: 0.028 0.014 199.5 75: (ns/day) (hour/ns) -75: Performance: 26.746 0.897 +75: Performance: 127.970 0.188 75: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (80 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (18 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -74427,11 +74489,11 @@ 75: 0 steps, 0.0 ps. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.005 0.003 195.8 +75: Time: 0.006 0.003 195.6 75: (ns/day) (hour/ns) -75: Performance: 31.614 0.759 +75: Performance: 30.320 0.792 75: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (31437 ms) +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (30574 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -74528,11 +74590,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.028 0.014 199.5 +75: Time: 0.030 0.015 199.4 75: (ns/day) (hour/ns) -75: Performance: 127.135 0.189 +75: Performance: 121.909 0.197 75: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (19 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (20 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -74549,10 +74611,10 @@ 75: Non-GPU build of GROMACS. 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -75: [----------] 19 tests from ReproducesEnergies/PmeTest (43265 ms total) +75: [----------] 19 tests from ReproducesEnergies/PmeTest (40331 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 19 tests from 1 test suite ran. (43293 ms total) +75: [==========] 19 tests from 1 test suite ran. (40359 ms total) 75: [ PASSED ] 4 tests. 75: [ SKIPPED ] 15 tests, listed below: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -74570,7 +74632,7 @@ 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 43.32 sec +75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 40.38 sec test 76 Start 76: MdrunMpi2RankPmeTests @@ -74617,7 +74679,7 @@ 76: 76: 76: There were 3 NOTEs -76: Setting the LD random seed to -202138437 +76: Setting the LD random seed to -29393921 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -74640,7 +74702,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 2143223293 +76: Setting the LD random seed to -1115952290 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -74684,20 +74746,20 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 8.3%. -76: The balanceable part of the MD step is 6%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.5%. +76: Average load imbalance: 13.1%. +76: The balanceable part of the MD step is 9%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.2%. 76: 76: -76: NOTE: 8 % of the run time was spent communicating energies, +76: NOTE: 7 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.040 0.010 398.1 +76: Time: 0.045 0.011 398.3 76: (ns/day) (hour/ns) -76: Performance: 179.360 0.134 +76: Performance: 162.234 0.148 76: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9720 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (10120 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 76: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -74717,15 +74779,15 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 15.6%. -76: The balanceable part of the MD step is 7%, load imbalance is computed from this. +76: Average load imbalance: 13.5%. +76: The balanceable part of the MD step is 8%, load imbalance is computed from this. 76: Part of the total run time spent waiting due to load imbalance: 1.1%. 76: 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.043 0.011 398.5 +76: Time: 0.042 0.011 398.2 76: (ns/day) (hour/ns) -76: Performance: 167.902 0.143 +76: Performance: 171.593 0.140 76: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (20 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -74769,16 +74831,12 @@ 76: starting mdrun 'spc-and-methanol' 76: 0 steps, 0.0 ps. 76: -76: NOTE: 14 % of the run time was spent in domain decomposition, -76: 8 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.089 0.023 395.0 +76: Time: 0.007 0.002 382.7 76: (ns/day) (hour/ns) -76: Performance: 3.837 6.255 +76: Performance: 46.978 0.511 76: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (30846 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (30058 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -74814,11 +74872,11 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.746 0.187 399.9 +76: Time: 0.056 0.014 398.2 76: (ns/day) (hour/ns) -76: Performance: 9.722 2.469 +76: Performance: 129.467 0.185 76: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (5654 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (5082 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto 76: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -74836,11 +74894,11 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.554 0.139 399.8 +76: Time: 0.056 0.014 398.3 76: (ns/day) (hour/ns) -76: Performance: 13.084 1.834 +76: Performance: 130.197 0.184 76: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (157 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (19 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -74879,16 +74937,12 @@ 76: starting mdrun 'spc-and-methanol' 76: 0 steps, 0.0 ps. 76: -76: NOTE: 12 % of the run time was spent in domain decomposition, -76: 4 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.043 0.011 397.6 +76: Time: 0.019 0.005 383.2 76: (ns/day) (hour/ns) -76: Performance: 7.968 3.012 +76: Performance: 17.889 1.342 76: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (22745 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (19071 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -74923,19 +74977,18 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 8.8%. -76: The balanceable part of the MD step is 30%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 2.6%. -76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +76: DLB was off during the run due to low measured imbalance. +76: Average load imbalance: 11.4%. +76: The balanceable part of the MD step is 8%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.0%. 76: 76: 76: Core t (s) Wall t (s) (%) -76: Time: 1.300 0.325 399.9 +76: Time: 0.039 0.010 398.2 76: (ns/day) (hour/ns) -76: Performance: 5.583 4.299 +76: Performance: 186.491 0.129 76: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (565 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (18 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -74954,10 +75007,10 @@ 76: Non-GPU build of GROMACS. 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -76: [----------] 19 tests from ReproducesEnergies/PmeTest (69710 ms total) +76: [----------] 19 tests from ReproducesEnergies/PmeTest (64391 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 19 tests from 1 test suite ran. (69723 ms total) +76: [==========] 19 tests from 1 test suite ran. (64404 ms total) 76: [ PASSED ] 7 tests. 76: [ SKIPPED ] 12 tests, listed below: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -74972,7 +75025,7 @@ 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 69.74 sec +76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 64.42 sec test 77 Start 77: MdrunCoordinationBasicTests1Rank @@ -75029,7 +75082,7 @@ 77: Core t (s) Wall t (s) (%) 77: Time: 0.002 0.002 98.2 77: (ns/day) (hour/ns) -77: Performance: 868.546 0.028 +77: Performance: 911.196 0.026 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -75074,9 +75127,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 96.5 +77: Time: 0.001 0.001 96.2 77: (ns/day) (hour/ns) -77: Performance: 1516.267 0.016 +77: Performance: 2183.833 0.011 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -75136,9 +75189,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 97.2 +77: Time: 0.001 0.001 95.5 77: (ns/day) (hour/ns) -77: Performance: 1573.185 0.015 +77: Performance: 2624.880 0.009 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75194,9 +75247,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 96.9 +77: Time: 0.001 0.001 95.5 77: (ns/day) (hour/ns) -77: Performance: 1619.930 0.015 +77: Performance: 2491.142 0.010 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: @@ -75252,9 +75305,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 95.7 +77: Time: 0.001 0.001 95.8 77: (ns/day) (hour/ns) -77: Performance: 2441.773 0.010 +77: Performance: 2353.168 0.010 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: @@ -75310,18 +75363,18 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 97.7 +77: Time: 0.001 0.001 95.6 77: (ns/day) (hour/ns) -77: Performance: 1146.370 0.021 +77: Performance: 2477.119 0.010 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (27 ms) -77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (27 ms total) +77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (25 ms) +77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (26 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 1 test from 1 test suite ran. (35 ms total) +77: [==========] 1 test from 1 test suite ran. (33 ms total) 77: [ PASSED ] 1 test. -77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 0.06 sec +77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 0.05 sec test 78 Start 78: MdrunCoordinationBasicTests2Ranks @@ -75381,18 +75434,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.5%. -78: The balanceable part of the MD step is 55%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.8%. +78: Average load imbalance: 0.9%. +78: The balanceable part of the MD step is 56%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.5%. 78: 78: -78: NOTE: 36 % of the run time was spent communicating energies, +78: NOTE: 34 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.004 0.002 195.0 +78: Time: 0.007 0.004 195.5 78: (ns/day) (hour/ns) -78: Performance: 790.681 0.030 +78: Performance: 412.646 0.058 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -75442,18 +75495,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.5%. -78: The balanceable part of the MD step is 53%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.8%. +78: Average load imbalance: 1.3%. +78: The balanceable part of the MD step is 56%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.7%. 78: 78: -78: NOTE: 27 % of the run time was spent communicating energies, +78: NOTE: 25 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.002 0.001 191.2 +78: Time: 0.004 0.002 191.2 78: (ns/day) (hour/ns) -78: Performance: 1737.091 0.014 +78: Performance: 787.246 0.030 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -75518,18 +75571,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.2%. -78: The balanceable part of the MD step is 46%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.5%. +78: Average load imbalance: 0.6%. +78: The balanceable part of the MD step is 52%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.3%. 78: 78: -78: NOTE: 28 % of the run time was spent communicating energies, +78: NOTE: 27 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.001 189.6 +78: Time: 0.003 0.002 189.4 78: (ns/day) (hour/ns) -78: Performance: 2022.519 0.012 +78: Performance: 897.457 0.027 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75590,18 +75643,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.5%. -78: The balanceable part of the MD step is 44%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.6%. +78: Average load imbalance: 0.3%. +78: The balanceable part of the MD step is 50%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.2%. 78: 78: -78: NOTE: 31 % of the run time was spent communicating energies, +78: NOTE: 30 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.001 189.2 +78: Time: 0.003 0.002 190.3 78: (ns/day) (hour/ns) -78: Performance: 1935.164 0.012 +78: Performance: 884.317 0.027 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: @@ -75662,18 +75715,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.3%. +78: Average load imbalance: 0.9%. 78: The balanceable part of the MD step is 45%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.6%. +78: Part of the total run time spent waiting due to load imbalance: 0.4%. 78: 78: -78: NOTE: 31 % of the run time was spent communicating energies, +78: NOTE: 33 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.001 189.2 +78: Time: 0.004 0.002 191.9 78: (ns/day) (hour/ns) -78: Performance: 1889.753 0.013 +78: Performance: 793.942 0.030 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: @@ -75734,27 +75787,27 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.3%. -78: The balanceable part of the MD step is 46%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.6%. +78: Average load imbalance: 2.4%. +78: The balanceable part of the MD step is 50%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.2%. 78: 78: -78: NOTE: 32 % of the run time was spent communicating energies, +78: NOTE: 29 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.001 189.5 +78: Time: 0.003 0.001 190.4 78: (ns/day) (hour/ns) -78: Performance: 1919.487 0.013 +78: Performance: 1072.433 0.022 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (212 ms) -78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (212 ms total) +78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (68 ms) +78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (68 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (221 ms total) +78: [==========] 1 test from 1 test suite ran. (84 ms total) 78: [ PASSED ] 1 test. -78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 0.23 sec +78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 0.10 sec test 79 Start 79: MdrunCoordinationCouplingTests1Rank @@ -75809,9 +75862,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.002 98.1 +79: Time: 0.004 0.004 98.3 79: (ns/day) (hour/ns) -79: Performance: 965.913 0.025 +79: Performance: 408.690 0.059 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -75856,9 +75909,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.1 +79: Time: 0.001 0.001 96.3 79: (ns/day) (hour/ns) -79: Performance: 2454.420 0.010 +79: Performance: 1116.656 0.021 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -75913,9 +75966,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.000 95.2 +79: Time: 0.001 0.001 95.4 79: (ns/day) (hour/ns) -79: Performance: 3005.168 0.008 +79: Performance: 1602.235 0.015 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75971,9 +76024,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.5 +79: Time: 0.001 0.001 95.4 79: (ns/day) (hour/ns) -79: Performance: 2657.719 0.009 +79: Performance: 1684.143 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -76029,9 +76082,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.0 +79: Time: 0.001 0.001 96.5 79: (ns/day) (hour/ns) -79: Performance: 2630.484 0.009 +79: Performance: 1350.711 0.018 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -76089,10 +76142,10 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 95.4 79: (ns/day) (hour/ns) -79: Performance: 2727.133 0.009 +79: Performance: 1918.590 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (33 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (50 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -76146,9 +76199,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.5 +79: Time: 0.001 0.001 96.2 79: (ns/day) (hour/ns) -79: Performance: 2015.242 0.012 +79: Performance: 1548.666 0.015 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76203,7 +76256,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 95.6 79: (ns/day) (hour/ns) -79: Performance: 2342.431 0.010 +79: Performance: 1900.831 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76258,9 +76311,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 94.4 +79: Time: 0.001 0.001 94.8 79: (ns/day) (hour/ns) -79: Performance: 2786.338 0.009 +79: Performance: 2198.642 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76316,9 +76369,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.8 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 2588.485 0.009 +79: Performance: 2203.360 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: @@ -76374,9 +76427,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.0 +79: Time: 0.001 0.001 96.2 79: (ns/day) (hour/ns) -79: Performance: 2503.289 0.010 +79: Performance: 1682.303 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: @@ -76432,12 +76485,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.9 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2598.310 0.009 +79: Performance: 2220.034 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (24 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (30 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -76483,9 +76536,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.4 +79: Time: 0.001 0.001 96.2 79: (ns/day) (hour/ns) -79: Performance: 2026.511 0.012 +79: Performance: 1912.634 0.013 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76530,9 +76583,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.5 +79: Time: 0.001 0.001 95.6 79: (ns/day) (hour/ns) -79: Performance: 2411.191 0.010 +79: Performance: 2169.987 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76579,9 +76632,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 94.6 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 2825.960 0.008 +79: Performance: 2603.801 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76629,9 +76682,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.8 +79: Time: 0.001 0.001 95.2 79: (ns/day) (hour/ns) -79: Performance: 2663.465 0.009 +79: Performance: 2459.319 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: @@ -76679,9 +76732,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.8 +79: Time: 0.001 0.001 94.9 79: (ns/day) (hour/ns) -79: Performance: 2609.315 0.009 +79: Performance: 2457.357 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: @@ -76729,12 +76782,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.8 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 2669.235 0.009 +79: Performance: 2543.598 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (24 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (26 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -76780,9 +76833,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.5 +79: Time: 0.001 0.001 96.4 79: (ns/day) (hour/ns) -79: Performance: 2031.858 0.012 +79: Performance: 2061.089 0.012 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76827,9 +76880,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.5 +79: Time: 0.001 0.001 95.2 79: (ns/day) (hour/ns) -79: Performance: 2456.377 0.010 +79: Performance: 2372.196 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76876,9 +76929,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 95.0 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2884.173 0.008 +79: Performance: 2765.078 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76926,9 +76979,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.8 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2679.684 0.009 +79: Performance: 2584.142 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: @@ -76976,9 +77029,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.9 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 2685.525 0.009 +79: Performance: 2578.733 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: @@ -77026,9 +77079,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.9 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2644.032 0.009 +79: Performance: 2622.645 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (23 ms) @@ -77073,9 +77126,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.2 +79: Time: 0.001 0.001 96.3 79: (ns/day) (hour/ns) -79: Performance: 2145.054 0.011 +79: Performance: 2117.043 0.011 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77116,9 +77169,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.6 +79: Time: 0.001 0.001 95.7 79: (ns/day) (hour/ns) -79: Performance: 2545.700 0.009 +79: Performance: 2526.905 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77169,9 +77222,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.000 95.1 +79: Time: 0.000 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 3018.419 0.008 +79: Performance: 2822.077 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77225,7 +77278,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 95.2 79: (ns/day) (hour/ns) -79: Performance: 2757.652 0.009 +79: Performance: 2697.283 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: @@ -77277,9 +77330,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 95.1 +79: Time: 0.001 0.001 95.2 79: (ns/day) (hour/ns) -79: Performance: 2796.457 0.009 +79: Performance: 2745.363 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: @@ -77331,9 +77384,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 94.9 +79: Time: 0.001 0.001 95.4 79: (ns/day) (hour/ns) -79: Performance: 2864.060 0.008 +79: Performance: 2718.709 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (23 ms) @@ -77388,7 +77441,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 96.3 79: (ns/day) (hour/ns) -79: Performance: 2101.157 0.011 +79: Performance: 2112.686 0.011 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77437,9 +77490,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.6 +79: Time: 0.001 0.001 95.7 79: (ns/day) (hour/ns) -79: Performance: 2421.617 0.010 +79: Performance: 2409.305 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77490,9 +77543,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.8 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 2583.058 0.009 +79: Performance: 2633.858 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77544,9 +77597,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.9 +79: Time: 0.001 0.001 95.3 79: (ns/day) (hour/ns) -79: Performance: 2428.299 0.010 +79: Performance: 2454.420 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: @@ -77598,9 +77651,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 74.6 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 2114.136 0.011 +79: Performance: 2536.267 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: @@ -77652,12 +77705,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.8 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2715.114 0.009 +79: Performance: 2630.484 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (26 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (24 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -77699,9 +77752,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.2 +79: Time: 0.001 0.001 96.3 79: (ns/day) (hour/ns) -79: Performance: 2056.960 0.012 +79: Performance: 2081.282 0.012 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77742,9 +77795,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.2 +79: Time: 0.001 0.001 95.5 79: (ns/day) (hour/ns) -79: Performance: 2442.741 0.010 +79: Performance: 2404.603 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77787,9 +77840,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 94.9 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 2849.488 0.008 +79: Performance: 2704.387 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77833,9 +77886,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.8 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 2683.185 0.009 +79: Performance: 2533.139 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: @@ -77879,9 +77932,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.9 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2665.770 0.009 +79: Performance: 2578.733 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: @@ -77925,12 +77978,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.7 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2689.041 0.009 +79: Performance: 2656.573 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (25 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (24 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -77974,7 +78027,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 96.2 79: (ns/day) (hour/ns) -79: Performance: 2025.179 0.012 +79: Performance: 2086.922 0.012 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78015,9 +78068,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.9 +79: Time: 0.001 0.001 95.8 79: (ns/day) (hour/ns) -79: Performance: 2429.256 0.010 +79: Performance: 2412.135 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78060,9 +78113,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 95.0 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2866.726 0.008 +79: Performance: 2721.110 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78106,9 +78159,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.1 +79: Time: 0.001 0.001 95.6 79: (ns/day) (hour/ns) -79: Performance: 2625.999 0.009 +79: Performance: 2465.224 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: @@ -78152,9 +78205,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.3 +79: Time: 0.001 0.001 95.4 79: (ns/day) (hour/ns) -79: Performance: 2685.525 0.009 +79: Performance: 2510.429 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: @@ -78198,9 +78251,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.2 +79: Time: 0.001 0.001 95.5 79: (ns/day) (hour/ns) -79: Performance: 2637.240 0.009 +79: Performance: 2443.710 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (24 ms) @@ -78250,9 +78303,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.2 +79: Time: 0.001 0.001 96.4 79: (ns/day) (hour/ns) -79: Performance: 2148.045 0.011 +79: Performance: 2067.313 0.012 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78300,7 +78353,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 95.7 79: (ns/day) (hour/ns) -79: Performance: 2575.499 0.009 +79: Performance: 2496.189 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78356,9 +78409,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 95.4 +79: Time: 0.001 0.001 95.3 79: (ns/day) (hour/ns) -79: Performance: 2888.230 0.008 +79: Performance: 2689.041 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78415,9 +78468,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.2 +79: Time: 0.001 0.001 95.5 79: (ns/day) (hour/ns) -79: Performance: 2690.216 0.009 +79: Performance: 2563.709 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: @@ -78474,9 +78527,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.3 +79: Time: 0.001 0.001 95.7 79: (ns/day) (hour/ns) -79: Performance: 2766.320 0.009 +79: Performance: 2583.058 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: @@ -78533,12 +78586,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.2 +79: Time: 0.001 0.001 95.5 79: (ns/day) (hour/ns) -79: Performance: 2785.079 0.009 +79: Performance: 2618.187 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (25 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (24 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -78593,9 +78646,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.0 +79: Time: 0.001 0.001 96.4 79: (ns/day) (hour/ns) -79: Performance: 1529.822 0.016 +79: Performance: 2058.334 0.012 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78649,9 +78702,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.3 +79: Time: 0.001 0.001 95.6 79: (ns/day) (hour/ns) -79: Performance: 1370.239 0.018 +79: Performance: 2296.159 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78707,9 +78760,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 94.9 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2832.457 0.008 +79: Performance: 2792.654 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78766,9 +78819,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.0 +79: Time: 0.001 0.001 94.8 79: (ns/day) (hour/ns) -79: Performance: 2684.355 0.009 +79: Performance: 2650.858 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: @@ -78827,7 +78880,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2670.392 0.009 +79: Performance: 2515.555 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: @@ -78884,9 +78937,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.7 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2711.529 0.009 +79: Performance: 2591.752 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (24 ms) @@ -78938,7 +78991,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 96.1 79: (ns/day) (hour/ns) -79: Performance: 1975.816 0.012 +79: Performance: 2089.045 0.011 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78984,9 +79037,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.2 +79: Time: 0.001 0.001 95.3 79: (ns/day) (hour/ns) -79: Performance: 2372.196 0.010 +79: Performance: 2392.464 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79034,9 +79087,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.6 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 2734.396 0.009 +79: Performance: 2739.259 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79085,9 +79138,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.7 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 2601.602 0.009 +79: Performance: 2611.528 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: @@ -79138,7 +79191,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 94.9 79: (ns/day) (hour/ns) -79: Performance: 2530.018 0.009 +79: Performance: 2671.550 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: @@ -79187,12 +79240,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.9 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 2651.999 0.009 +79: Performance: 2561.577 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (25 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (24 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -79241,7 +79294,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 96.2 79: (ns/day) (hour/ns) -79: Performance: 2038.582 0.012 +79: Performance: 2094.728 0.011 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79289,7 +79342,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 95.5 79: (ns/day) (hour/ns) -79: Performance: 2383.208 0.010 +79: Performance: 2440.806 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79337,9 +79390,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 94.7 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2928.039 0.008 +79: Performance: 2760.123 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79388,9 +79441,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.2 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2638.370 0.009 +79: Performance: 2624.880 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: @@ -79439,9 +79492,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 68.1 +79: Time: 0.001 0.001 95.2 79: (ns/day) (hour/ns) -79: Performance: 1906.714 0.013 +79: Performance: 2618.187 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: @@ -79490,12 +79543,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.8 +79: Time: 0.001 0.001 95.2 79: (ns/day) (hour/ns) -79: Performance: 1848.918 0.013 +79: Performance: 2629.361 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (25 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (24 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -79537,9 +79590,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.5 +79: Time: 0.001 0.001 97.0 79: (ns/day) (hour/ns) -79: Performance: 1505.154 0.016 +79: Performance: 2102.592 0.011 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79580,9 +79633,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.3 +79: Time: 0.001 0.001 96.6 79: (ns/day) (hour/ns) -79: Performance: 1773.343 0.014 +79: Performance: 2498.213 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79633,9 +79686,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.0 +79: Time: 0.001 0.001 96.3 79: (ns/day) (hour/ns) -79: Performance: 2813.056 0.009 +79: Performance: 2778.797 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79687,9 +79740,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.9 +79: Time: 0.001 0.001 96.2 79: (ns/day) (hour/ns) -79: Performance: 2731.971 0.009 +79: Performance: 2560.513 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: @@ -79741,9 +79794,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.0 +79: Time: 0.001 0.001 96.4 79: (ns/day) (hour/ns) -79: Performance: 2727.133 0.009 +79: Performance: 2493.158 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: @@ -79797,10 +79850,10 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 96.1 79: (ns/day) (hour/ns) -79: Performance: 2721.110 0.009 +79: Performance: 2660.015 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (24 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (23 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -79852,7 +79905,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 96.7 79: (ns/day) (hour/ns) -79: Performance: 2031.858 0.012 +79: Performance: 2039.256 0.012 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79901,9 +79954,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.8 +79: Time: 0.001 0.001 96.3 79: (ns/day) (hour/ns) -79: Performance: 2378.608 0.010 +79: Performance: 2343.322 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79956,7 +80009,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 95.8 79: (ns/day) (hour/ns) -79: Performance: 2730.760 0.009 +79: Performance: 2614.853 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80008,9 +80061,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.6 +79: Time: 0.001 0.001 95.7 79: (ns/day) (hour/ns) -79: Performance: 2565.845 0.009 +79: Performance: 2386.902 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: @@ -80062,9 +80115,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.9 +79: Time: 0.001 0.001 95.8 79: (ns/day) (hour/ns) -79: Performance: 2577.654 0.009 +79: Performance: 2439.839 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: @@ -80116,9 +80169,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.4 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 2581.976 0.009 +79: Performance: 2374.940 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (24 ms) @@ -80163,9 +80216,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.7 +79: Time: 0.001 0.001 96.8 79: (ns/day) (hour/ns) -79: Performance: 2004.749 0.012 +79: Performance: 2002.143 0.012 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80206,9 +80259,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.0 +79: Time: 0.001 0.001 96.8 79: (ns/day) (hour/ns) -79: Performance: 2301.305 0.010 +79: Performance: 1801.870 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80251,9 +80304,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.7 +79: Time: 0.001 0.001 96.0 79: (ns/day) (hour/ns) -79: Performance: 2699.647 0.009 +79: Performance: 2589.573 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80297,9 +80350,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.7 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 2545.700 0.009 +79: Performance: 2424.476 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: @@ -80343,9 +80396,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.5 +79: Time: 0.001 0.001 96.7 79: (ns/day) (hour/ns) -79: Performance: 2541.499 0.009 +79: Performance: 1856.160 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: @@ -80389,12 +80442,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.9 +79: Time: 0.001 0.001 96.0 79: (ns/day) (hour/ns) -79: Performance: 2560.513 0.009 +79: Performance: 2333.558 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (26 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (24 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -80435,10 +80488,13 @@ 79: 79: Writing final coordinates. 79: +79: NOTE: 11 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.0 +79: Time: 0.001 0.001 97.1 79: (ns/day) (hour/ns) -79: Performance: 1527.168 0.016 +79: Performance: 1787.233 0.013 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80479,9 +80535,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.8 +79: Time: 0.001 0.001 96.1 79: (ns/day) (hour/ns) -79: Performance: 1099.910 0.022 +79: Performance: 2374.940 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80524,9 +80580,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.6 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 2658.867 0.009 +79: Performance: 2637.240 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80570,9 +80626,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.4 +79: Time: 0.001 0.001 96.0 79: (ns/day) (hour/ns) -79: Performance: 2468.187 0.010 +79: Performance: 2486.115 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: @@ -80616,9 +80672,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.8 +79: Time: 0.001 0.001 96.1 79: (ns/day) (hour/ns) -79: Performance: 2486.115 0.010 +79: Performance: 2506.344 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: @@ -80662,12 +80718,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.8 +79: Time: 0.001 0.001 96.0 79: (ns/day) (hour/ns) -79: Performance: 2553.085 0.009 +79: Performance: 2591.752 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (26 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (24 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -80713,9 +80769,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.8 +79: Time: 0.001 0.001 97.6 79: (ns/day) (hour/ns) -79: Performance: 1729.047 0.014 +79: Performance: 1701.821 0.014 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80760,9 +80816,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.5 +79: Time: 0.001 0.001 97.3 79: (ns/day) (hour/ns) -79: Performance: 1964.475 0.012 +79: Performance: 1920.385 0.012 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80817,9 +80873,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.4 +79: Time: 0.001 0.001 97.1 79: (ns/day) (hour/ns) -79: Performance: 2189.266 0.011 +79: Performance: 2157.071 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80875,9 +80931,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.4 +79: Time: 0.001 0.001 97.0 79: (ns/day) (hour/ns) -79: Performance: 2067.313 0.012 +79: Performance: 2064.542 0.012 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: @@ -80935,7 +80991,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 97.3 79: (ns/day) (hour/ns) -79: Performance: 1517.388 0.016 +79: Performance: 1981.535 0.012 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: @@ -80991,12 +81047,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.7 +79: Time: 0.001 0.001 97.4 79: (ns/day) (hour/ns) -79: Performance: 1401.728 0.017 +79: Performance: 2015.242 0.012 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (25 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (24 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -81050,9 +81106,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.9 +79: Time: 0.001 0.001 97.4 79: (ns/day) (hour/ns) -79: Performance: 1225.989 0.020 +79: Performance: 1607.671 0.015 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81105,9 +81161,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.2 +79: Time: 0.001 0.001 97.4 79: (ns/day) (hour/ns) -79: Performance: 1796.615 0.013 +79: Performance: 1828.069 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81162,9 +81218,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.2 +79: Time: 0.001 0.001 97.1 79: (ns/day) (hour/ns) -79: Performance: 2023.183 0.012 +79: Performance: 2009.326 0.012 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81220,9 +81276,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.1 +79: Time: 0.001 0.001 97.4 79: (ns/day) (hour/ns) -79: Performance: 1856.719 0.013 +79: Performance: 1861.769 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: @@ -81278,9 +81334,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.4 +79: Time: 0.001 0.001 97.1 79: (ns/day) (hour/ns) -79: Performance: 1802.925 0.013 +79: Performance: 1893.819 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: @@ -81336,12 +81392,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.1 +79: Time: 0.001 0.001 97.4 79: (ns/day) (hour/ns) -79: Performance: 1821.583 0.013 +79: Performance: 1889.173 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (26 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (24 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -81387,9 +81443,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.9 +79: Time: 0.001 0.001 96.2 79: (ns/day) (hour/ns) -79: Performance: 1621.209 0.015 +79: Performance: 1584.922 0.015 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81434,9 +81490,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.5 +79: Time: 0.001 0.001 95.8 79: (ns/day) (hour/ns) -79: Performance: 1841.732 0.013 +79: Performance: 1762.688 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81483,9 +81539,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.1 +79: Time: 0.001 0.001 97.0 79: (ns/day) (hour/ns) -79: Performance: 2011.951 0.012 +79: Performance: 1873.090 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81535,7 +81591,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 97.4 79: (ns/day) (hour/ns) -79: Performance: 1925.787 0.012 +79: Performance: 1773.343 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: @@ -81583,9 +81639,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.3 +79: Time: 0.001 0.001 97.2 79: (ns/day) (hour/ns) -79: Performance: 1938.513 0.012 +79: Performance: 1853.925 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: @@ -81633,12 +81689,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.2 +79: Time: 0.001 0.001 97.3 79: (ns/day) (hour/ns) -79: Performance: 1963.223 0.012 +79: Performance: 1837.338 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (27 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (25 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -81680,9 +81736,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.8 +79: Time: 0.001 0.001 96.6 79: (ns/day) (hour/ns) -79: Performance: 1692.936 0.014 +79: Performance: 1679.551 0.014 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81723,9 +81779,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.4 +79: Time: 0.001 0.001 96.3 79: (ns/day) (hour/ns) -79: Performance: 1913.822 0.013 +79: Performance: 1911.447 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81776,9 +81832,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.2 +79: Time: 0.001 0.001 96.4 79: (ns/day) (hour/ns) -79: Performance: 2163.130 0.011 +79: Performance: 2050.114 0.012 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81830,9 +81886,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.5 +79: Time: 0.001 0.001 96.7 79: (ns/day) (hour/ns) -79: Performance: 2021.856 0.012 +79: Performance: 1733.425 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: @@ -81884,9 +81940,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.4 +79: Time: 0.001 0.001 96.8 79: (ns/day) (hour/ns) -79: Performance: 1995.657 0.012 +79: Performance: 1885.704 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: @@ -81938,9 +81994,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.5 +79: Time: 0.001 0.001 97.1 79: (ns/day) (hour/ns) -79: Performance: 2033.870 0.012 +79: Performance: 1517.014 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (25 ms) @@ -81993,9 +82049,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.4 +79: Time: 0.001 0.001 96.8 79: (ns/day) (hour/ns) -79: Performance: 1139.163 0.021 +79: Performance: 1621.209 0.015 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82044,9 +82100,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.4 +79: Time: 0.001 0.001 96.3 79: (ns/day) (hour/ns) -79: Performance: 1831.330 0.013 +79: Performance: 1821.583 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82097,9 +82153,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.1 +79: Time: 0.001 0.001 96.3 79: (ns/day) (hour/ns) -79: Performance: 2035.887 0.012 +79: Performance: 1970.759 0.012 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82151,9 +82207,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.3 +79: Time: 0.001 0.001 96.5 79: (ns/day) (hour/ns) -79: Performance: 1894.402 0.013 +79: Performance: 1884.550 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: @@ -82205,9 +82261,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.3 +79: Time: 0.001 0.001 94.9 79: (ns/day) (hour/ns) -79: Performance: 1916.203 0.013 +79: Performance: 1848.363 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: @@ -82259,12 +82315,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.4 +79: Time: 0.001 0.001 96.6 79: (ns/day) (hour/ns) -79: Performance: 1899.073 0.013 +79: Performance: 1809.279 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (26 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (25 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -82306,9 +82362,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.002 0.002 97.0 +79: Time: 0.001 0.001 96.8 79: (ns/day) (hour/ns) -79: Performance: 923.627 0.026 +79: Performance: 1578.021 0.015 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82349,9 +82405,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.8 +79: Time: 0.001 0.001 96.7 79: (ns/day) (hour/ns) -79: Performance: 1083.086 0.022 +79: Performance: 1775.387 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82394,9 +82450,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.3 +79: Time: 0.001 0.001 96.2 79: (ns/day) (hour/ns) -79: Performance: 2052.847 0.012 +79: Performance: 1952.026 0.012 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82440,9 +82496,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.4 +79: Time: 0.001 0.001 96.5 79: (ns/day) (hour/ns) -79: Performance: 1919.786 0.013 +79: Performance: 1847.254 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: @@ -82488,7 +82544,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 96.4 79: (ns/day) (hour/ns) -79: Performance: 1948.938 0.012 +79: Performance: 1824.280 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: @@ -82532,12 +82588,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.5 +79: Time: 0.001 0.001 96.9 79: (ns/day) (hour/ns) -79: Performance: 1903.768 0.013 +79: Performance: 1530.202 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (27 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (25 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -82579,9 +82635,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.3 +79: Time: 0.001 0.001 97.2 79: (ns/day) (hour/ns) -79: Performance: 1394.746 0.017 +79: Performance: 1352.194 0.018 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82622,9 +82678,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 98.8 +79: Time: 0.001 0.001 96.8 79: (ns/day) (hour/ns) -79: Performance: 287.047 0.084 +79: Performance: 1548.277 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82675,9 +82731,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.2 +79: Time: 0.001 0.001 96.8 79: (ns/day) (hour/ns) -79: Performance: 288.215 0.083 +79: Performance: 1643.263 0.015 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82729,9 +82785,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.8 +79: Time: 0.001 0.001 97.0 79: (ns/day) (hour/ns) -79: Performance: 1568.379 0.015 +79: Performance: 1517.388 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: @@ -82783,9 +82839,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.8 +79: Time: 0.001 0.001 96.9 79: (ns/day) (hour/ns) -79: Performance: 1573.989 0.015 +79: Performance: 1533.630 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: @@ -82837,12 +82893,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.1 +79: Time: 0.001 0.001 97.0 79: (ns/day) (hour/ns) -79: Performance: 1582.480 0.015 +79: Performance: 1530.963 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (43 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (26 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -82890,9 +82946,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.0 +79: Time: 0.001 0.001 97.7 79: (ns/day) (hour/ns) -79: Performance: 1073.274 0.022 +79: Performance: 986.484 0.024 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82939,9 +82995,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.0 +79: Time: 0.001 0.001 97.5 79: (ns/day) (hour/ns) -79: Performance: 267.794 0.090 +79: Performance: 1170.993 0.020 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82998,9 +83054,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.7 +79: Time: 0.001 0.001 97.5 79: (ns/day) (hour/ns) -79: Performance: 1247.842 0.019 +79: Performance: 1262.417 0.019 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83060,7 +83116,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 97.1 79: (ns/day) (hour/ns) -79: Performance: 1249.360 0.019 +79: Performance: 1185.642 0.020 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: @@ -83118,9 +83174,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.1 +79: Time: 0.001 0.001 97.0 79: (ns/day) (hour/ns) -79: Performance: 1239.806 0.019 +79: Performance: 1184.957 0.020 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: @@ -83178,12 +83234,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.006 99.1 +79: Time: 0.001 0.001 97.1 79: (ns/day) (hour/ns) -79: Performance: 265.463 0.090 +79: Performance: 1220.161 0.020 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (50 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (28 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -83225,9 +83281,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.0 +79: Time: 0.001 0.001 97.6 79: (ns/day) (hour/ns) -79: Performance: 1297.787 0.018 +79: Performance: 1121.740 0.021 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83268,9 +83324,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.8 +79: Time: 0.001 0.001 97.4 79: (ns/day) (hour/ns) -79: Performance: 1471.011 0.016 +79: Performance: 1485.913 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83313,9 +83369,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.8 +79: Time: 0.001 0.001 97.3 79: (ns/day) (hour/ns) -79: Performance: 1613.988 0.015 +79: Performance: 1603.486 0.015 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83359,9 +83415,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.0 +79: Time: 0.001 0.001 97.5 79: (ns/day) (hour/ns) -79: Performance: 1556.098 0.015 +79: Performance: 1545.946 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: @@ -83405,9 +83461,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.9 +79: Time: 0.001 0.001 97.3 79: (ns/day) (hour/ns) -79: Performance: 1446.149 0.017 +79: Performance: 1488.426 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: @@ -83451,18 +83507,18 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.2 +79: Time: 0.001 0.001 97.4 79: (ns/day) (hour/ns) -79: Performance: 1272.850 0.019 +79: Performance: 1487.707 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (35 ms) -79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (698 ms total) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (26 ms) +79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (656 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 25 tests from 1 test suite ran. (710 ms total) +79: [==========] 25 tests from 1 test suite ran. (672 ms total) 79: [ PASSED ] 25 tests. -79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 0.73 sec +79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 0.69 sec test 80 Start 80: MdrunCoordinationCouplingTests2Ranks @@ -83522,18 +83578,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.8%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Average load imbalance: 0.7%. +80: The balanceable part of the MD step is 57%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.4%. 80: 80: -80: NOTE: 37 % of the run time was spent communicating energies, +80: NOTE: 35 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 195.0 +80: Time: 0.007 0.004 194.4 80: (ns/day) (hour/ns) -80: Performance: 867.995 0.028 +80: Performance: 385.821 0.062 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83583,18 +83639,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.2%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: Average load imbalance: 0.3%. +80: The balanceable part of the MD step is 55%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.2%. 80: 80: -80: NOTE: 28 % of the run time was spent communicating energies, +80: NOTE: 25 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.1 +80: Time: 0.004 0.002 191.2 80: (ns/day) (hour/ns) -80: Performance: 1952.026 0.012 +80: Performance: 775.893 0.031 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83654,18 +83710,22 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 1.1%. +80: The balanceable part of the MD step is 37%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.4%. 80: 80: -80: NOTE: 28 % of the run time was spent communicating energies, +80: NOTE: 14 % of the run time was spent in domain decomposition, +80: 3 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 24 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.6 +80: Time: 0.003 0.002 189.8 80: (ns/day) (hour/ns) -80: Performance: 2263.676 0.011 +80: Performance: 879.017 0.027 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83726,18 +83786,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.1%. -80: The balanceable part of the MD step is 38%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 0.9%. +80: The balanceable part of the MD step is 35%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 25 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.8 +80: Time: 0.003 0.002 190.3 80: (ns/day) (hour/ns) -80: Performance: 2079.525 0.012 +80: Performance: 927.870 0.026 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: @@ -83798,18 +83858,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.8%. -80: The balanceable part of the MD step is 37%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 4.3%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 27 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.6 +80: Time: 0.002 0.001 190.1 80: (ns/day) (hour/ns) -80: Performance: 2154.430 0.011 +80: Performance: 1134.548 0.021 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: @@ -83869,22 +83929,23 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.5%. -80: The balanceable part of the MD step is 38%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 6.6%. +80: The balanceable part of the MD step is 42%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.8%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 27 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.4 +80: Time: 0.002 0.001 187.4 80: (ns/day) (hour/ns) -80: Performance: 2131.693 0.011 +80: Performance: 1138.952 0.021 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (159 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (66 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -83943,18 +84004,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.9%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: Average load imbalance: 2.4%. +80: The balanceable part of the MD step is 56%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: -80: NOTE: 25 % of the run time was spent communicating energies, +80: NOTE: 23 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.1 +80: Time: 0.003 0.002 192.7 80: (ns/day) (hour/ns) -80: Performance: 1660.537 0.014 +80: Performance: 929.270 0.026 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84011,19 +84072,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.4%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 4.2%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.2%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 25 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.0 +80: Time: 0.003 0.001 191.8 80: (ns/day) (hour/ns) -80: Performance: 1952.954 0.012 +80: Performance: 1070.756 0.022 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84082,19 +84144,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.9%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 6.3%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.0%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 27 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.1 +80: Time: 0.002 0.001 190.5 80: (ns/day) (hour/ns) -80: Performance: 2178.813 0.011 +80: Performance: 1243.811 0.019 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84154,19 +84217,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 5.9%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.8%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.1 +80: Time: 0.002 0.001 190.8 80: (ns/day) (hour/ns) -80: Performance: 2003.445 0.012 +80: Performance: 1165.345 0.021 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: @@ -84226,19 +84290,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 4.7%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.2%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.1 +80: Time: 0.003 0.001 190.0 80: (ns/day) (hour/ns) -80: Performance: 2029.515 0.012 +80: Performance: 1108.419 0.022 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: @@ -84299,21 +84364,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Average load imbalance: 3.8%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: 80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 30 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.1 +80: Time: 0.003 0.001 190.3 80: (ns/day) (hour/ns) -80: Performance: 2082.337 0.012 +80: Performance: 1093.176 0.022 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (145 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (51 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -84364,18 +84429,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.9%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 2.4%. +80: The balanceable part of the MD step is 56%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.3%. 80: 80: -80: NOTE: 25 % of the run time was spent communicating energies, +80: NOTE: 23 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.5 +80: Time: 0.003 0.002 192.3 80: (ns/day) (hour/ns) -80: Performance: 1640.419 0.015 +80: Performance: 882.923 0.027 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84425,18 +84490,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.4%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Average load imbalance: 3.2%. +80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 30 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.6 +80: Time: 0.003 0.002 193.2 80: (ns/day) (hour/ns) -80: Performance: 1882.247 0.013 +80: Performance: 812.315 0.030 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84487,19 +84552,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.2%. -80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 8.2%. +80: The balanceable part of the MD step is 36%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.9%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 24 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.6 +80: Time: 0.003 0.002 192.7 80: (ns/day) (hour/ns) -80: Performance: 2172.283 0.011 +80: Performance: 952.620 0.025 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84552,18 +84618,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.0%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: Average load imbalance: 5.0%. +80: The balanceable part of the MD step is 34%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 21 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.9 +80: Time: 0.003 0.002 193.3 80: (ns/day) (hour/ns) -80: Performance: 2042.299 0.012 +80: Performance: 911.061 0.026 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: @@ -84615,19 +84681,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.7%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 7.5%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.5%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 26 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.1 +80: Time: 0.002 0.002 156.3 80: (ns/day) (hour/ns) -80: Performance: 1988.250 0.012 +80: Performance: 954.391 0.025 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: @@ -84679,22 +84746,23 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.0%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 8.0%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.8%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.8 +80: Time: 0.002 0.001 191.1 80: (ns/day) (hour/ns) -80: Performance: 1984.088 0.012 +80: Performance: 1291.664 0.019 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (132 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (47 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -84744,19 +84812,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.4%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 6.0%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.2%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 25 % of the run time was spent communicating energies, +80: NOTE: 22 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.5 +80: Time: 0.003 0.001 193.5 80: (ns/day) (hour/ns) -80: Performance: 1626.774 0.015 +80: Performance: 1039.587 0.023 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84805,19 +84874,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.1%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 7.3%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.7%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 26 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.7 +80: Time: 0.003 0.001 193.3 80: (ns/day) (hour/ns) -80: Performance: 1990.820 0.012 +80: Performance: 1071.967 0.022 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84869,18 +84939,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.1%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 4.3%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: 80: -80: NOTE: 28 % of the run time was spent communicating energies, +80: NOTE: 24 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.7 +80: Time: 0.002 0.001 192.0 80: (ns/day) (hour/ns) -80: Performance: 2082.689 0.012 +80: Performance: 1351.897 0.018 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84932,19 +85002,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 10.4%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 4.8%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.5 +80: Time: 0.002 0.001 192.2 80: (ns/day) (hour/ns) -80: Performance: 1943.098 0.012 +80: Performance: 1310.068 0.018 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: @@ -84996,19 +85067,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 6.0%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.8%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 30 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.0 +80: Time: 0.002 0.001 191.3 80: (ns/day) (hour/ns) -80: Performance: 2066.620 0.012 +80: Performance: 1559.447 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: @@ -85060,22 +85132,28 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 10.9%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 5.1%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. 80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 27 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.8 +80: Time: 0.002 0.001 191.9 80: (ns/day) (hour/ns) -80: Performance: 2009.654 0.012 +80: Performance: 1377.901 0.017 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (135 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (36 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -85119,13 +85197,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 25 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 191.1 +80: Time: 0.002 0.001 191.4 80: (ns/day) (hour/ns) -80: Performance: 1871.952 0.013 +80: Performance: 1287.077 0.019 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85168,13 +85246,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.0 +80: Time: 0.002 0.001 190.9 80: (ns/day) (hour/ns) -80: Performance: 2152.548 0.011 +80: Performance: 1740.772 0.014 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85227,13 +85305,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 26 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.6 +80: Time: 0.002 0.001 192.2 80: (ns/day) (hour/ns) -80: Performance: 2292.314 0.010 +80: Performance: 1539.186 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85287,13 +85365,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.0 +80: Time: 0.002 0.001 191.6 80: (ns/day) (hour/ns) -80: Performance: 2185.770 0.011 +80: Performance: 1580.855 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: @@ -85347,13 +85425,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.1 +80: Time: 0.002 0.001 191.1 80: (ns/day) (hour/ns) -80: Performance: 2168.078 0.011 +80: Performance: 1546.334 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: @@ -85407,16 +85485,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.6 +80: Time: 0.002 0.001 191.7 80: (ns/day) (hour/ns) -80: Performance: 2165.791 0.011 +80: Performance: 1554.724 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (128 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (34 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -85468,13 +85546,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 25 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.0 +80: Time: 0.002 0.001 192.6 80: (ns/day) (hour/ns) -80: Performance: 1742.742 0.014 +80: Performance: 1301.076 0.018 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85525,13 +85603,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 28 % of the run time was spent communicating energies, +80: NOTE: 26 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.2 +80: Time: 0.002 0.001 176.7 80: (ns/day) (hour/ns) -80: Performance: 2100.083 0.011 +80: Performance: 1341.155 0.018 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85584,13 +85662,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.5 +80: Time: 0.002 0.001 191.5 80: (ns/day) (hour/ns) -80: Performance: 2294.448 0.010 +80: Performance: 1567.980 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85644,13 +85722,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.9 +80: Time: 0.002 0.001 191.6 80: (ns/day) (hour/ns) -80: Performance: 2145.427 0.011 +80: Performance: 1566.186 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: @@ -85704,13 +85782,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 30 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.1 +80: Time: 0.002 0.001 191.7 80: (ns/day) (hour/ns) -80: Performance: 2188.488 0.011 +80: Performance: 1523.391 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: @@ -85764,16 +85842,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.2 +80: Time: 0.002 0.001 191.6 80: (ns/day) (hour/ns) -80: Performance: 2208.494 0.011 +80: Performance: 1518.884 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (371 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (34 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -85817,13 +85895,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 22 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.9 +80: Time: 0.002 0.001 193.5 80: (ns/day) (hour/ns) -80: Performance: 1705.591 0.014 +80: Performance: 1169.437 0.021 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85866,13 +85944,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 26 % of the run time was spent communicating energies, +80: NOTE: 27 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.9 +80: Time: 0.002 0.001 192.1 80: (ns/day) (hour/ns) -80: Performance: 1994.688 0.012 +80: Performance: 1473.650 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85917,13 +85995,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 187.5 +80: Time: 0.002 0.001 191.5 80: (ns/day) (hour/ns) -80: Performance: 2312.535 0.010 +80: Performance: 1571.380 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85969,13 +86047,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.4 +80: Time: 0.002 0.001 191.5 80: (ns/day) (hour/ns) -80: Performance: 2173.432 0.011 +80: Performance: 1572.583 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: @@ -86021,13 +86099,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.2 +80: Time: 0.002 0.001 191.7 80: (ns/day) (hour/ns) -80: Performance: 2178.428 0.011 +80: Performance: 1474.355 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: @@ -86073,16 +86151,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 32 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.7 +80: Time: 0.002 0.001 192.6 80: (ns/day) (hour/ns) -80: Performance: 2160.475 0.011 +80: Performance: 1300.115 0.018 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (149 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (33 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -86126,13 +86204,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 26 % of the run time was spent communicating energies, +80: NOTE: 24 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.6 +80: Time: 0.002 0.001 191.3 80: (ns/day) (hour/ns) -80: Performance: 1772.068 0.014 +80: Performance: 1298.197 0.018 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86175,13 +86253,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 27 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.8 +80: Time: 0.002 0.001 192.4 80: (ns/day) (hour/ns) -80: Performance: 2021.192 0.012 +80: Performance: 1476.829 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86226,13 +86304,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.3 +80: Time: 0.002 0.001 191.7 80: (ns/day) (hour/ns) -80: Performance: 2311.667 0.010 +80: Performance: 1617.166 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86278,13 +86356,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.6 +80: Time: 0.002 0.001 191.8 80: (ns/day) (hour/ns) -80: Performance: 2089.399 0.011 +80: Performance: 1517.761 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: @@ -86330,13 +86408,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 38 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.2 +80: Time: 0.002 0.001 192.0 80: (ns/day) (hour/ns) -80: Performance: 1591.268 0.015 +80: Performance: 1502.217 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: @@ -86382,16 +86460,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 30 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.5 +80: Time: 0.002 0.001 189.1 80: (ns/day) (hour/ns) -80: Performance: 2033.535 0.012 +80: Performance: 1455.201 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1046 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (33 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -86440,13 +86518,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 26 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.0 +80: Time: 0.002 0.001 192.9 80: (ns/day) (hour/ns) -80: Performance: 1755.905 0.014 +80: Performance: 1318.197 0.018 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86494,13 +86572,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.6 +80: Time: 0.002 0.001 192.3 80: (ns/day) (hour/ns) -80: Performance: 2131.693 0.011 +80: Performance: 1501.302 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86558,13 +86636,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 26 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 187.7 +80: Time: 0.002 0.001 191.8 80: (ns/day) (hour/ns) -80: Performance: 2398.985 0.010 +80: Performance: 1688.296 0.014 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86623,13 +86701,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 23 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.6 +80: Time: 0.002 0.001 192.7 80: (ns/day) (hour/ns) -80: Performance: 2281.701 0.011 +80: Performance: 1371.154 0.018 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: @@ -86688,13 +86766,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.3 +80: Time: 0.002 0.001 187.4 80: (ns/day) (hour/ns) -80: Performance: 2243.888 0.011 +80: Performance: 1619.291 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: @@ -86753,16 +86831,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.8 +80: Time: 0.002 0.001 191.6 80: (ns/day) (hour/ns) -80: Performance: 2195.507 0.011 +80: Performance: 1687.834 0.014 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (190 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (33 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -86819,13 +86897,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 25 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.2 +80: Time: 0.002 0.001 192.7 80: (ns/day) (hour/ns) -80: Performance: 1667.278 0.014 +80: Performance: 1296.421 0.019 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86885,9 +86963,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.4 +80: Time: 0.002 0.001 192.5 80: (ns/day) (hour/ns) -80: Performance: 2087.276 0.011 +80: Performance: 1399.181 0.017 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86945,13 +87023,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 31 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.4 +80: Time: 0.002 0.001 192.0 80: (ns/day) (hour/ns) -80: Performance: 2317.755 0.010 +80: Performance: 1531.724 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87010,13 +87088,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.0 +80: Time: 0.002 0.001 187.8 80: (ns/day) (hour/ns) -80: Performance: 2113.049 0.011 +80: Performance: 1538.034 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: @@ -87075,13 +87153,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.2 +80: Time: 0.002 0.001 191.5 80: (ns/day) (hour/ns) -80: Performance: 2056.960 0.012 +80: Performance: 1592.914 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: @@ -87140,16 +87218,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.3 +80: Time: 0.002 0.001 191.1 80: (ns/day) (hour/ns) -80: Performance: 2009.654 0.012 +80: Performance: 1526.222 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (129 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (33 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -87198,13 +87276,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 24 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.7 +80: Time: 0.002 0.001 193.1 80: (ns/day) (hour/ns) -80: Performance: 1589.626 0.015 +80: Performance: 1292.749 0.019 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87252,13 +87330,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 28 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.5 +80: Time: 0.002 0.001 192.3 80: (ns/day) (hour/ns) -80: Performance: 2064.542 0.012 +80: Performance: 1392.697 0.017 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87308,13 +87386,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.3 +80: Time: 0.002 0.001 188.1 80: (ns/day) (hour/ns) -80: Performance: 2334.000 0.010 +80: Performance: 1510.690 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87365,13 +87443,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 41 % of the run time was spent communicating energies, +80: NOTE: 30 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.5 +80: Time: 0.002 0.001 191.8 80: (ns/day) (hour/ns) -80: Performance: 1784.903 0.013 +80: Performance: 1515.521 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: @@ -87422,13 +87500,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 30 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.2 +80: Time: 0.002 0.001 191.7 80: (ns/day) (hour/ns) -80: Performance: 2241.031 0.011 +80: Performance: 1540.534 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: @@ -87479,16 +87557,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 30 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.8 +80: Time: 0.002 0.001 191.3 80: (ns/day) (hour/ns) -80: Performance: 2196.682 0.011 +80: Performance: 1528.304 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (120 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (34 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -87537,13 +87615,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 26 % of the run time was spent communicating energies, +80: NOTE: 25 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.6 +80: Time: 0.002 0.001 192.7 80: (ns/day) (hour/ns) -80: Performance: 1703.704 0.014 +80: Performance: 1294.922 0.019 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87595,9 +87673,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.6 +80: Time: 0.002 0.001 192.3 80: (ns/day) (hour/ns) -80: Performance: 1933.342 0.012 +80: Performance: 1432.030 0.017 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87647,13 +87725,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 27 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.3 +80: Time: 0.002 0.001 191.7 80: (ns/day) (hour/ns) -80: Performance: 2282.970 0.011 +80: Performance: 1577.617 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87704,13 +87782,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.2 +80: Time: 0.002 0.001 191.8 80: (ns/day) (hour/ns) -80: Performance: 2123.244 0.011 +80: Performance: 1555.313 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: @@ -87761,13 +87839,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.4 +80: Time: 0.002 0.001 191.4 80: (ns/day) (hour/ns) -80: Performance: 2224.844 0.011 +80: Performance: 1538.226 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: @@ -87818,16 +87896,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.6 +80: Time: 0.002 0.001 191.8 80: (ns/day) (hour/ns) -80: Performance: 2155.561 0.011 +80: Performance: 1553.940 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (435 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (33 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -87871,13 +87949,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 26 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 192.2 +80: Time: 0.002 0.001 193.7 80: (ns/day) (hour/ns) -80: Performance: 1755.155 0.014 +80: Performance: 1327.571 0.018 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87920,13 +87998,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 33 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.7 +80: Time: 0.002 0.001 193.7 80: (ns/day) (hour/ns) -80: Performance: 2092.948 0.011 +80: Performance: 1352.342 0.018 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87979,13 +88057,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 88 % of the run time was spent communicating energies, +80: NOTE: 25 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.008 0.004 198.0 +80: Time: 0.002 0.001 192.3 80: (ns/day) (hour/ns) -80: Performance: 361.856 0.066 +80: Performance: 1713.180 0.014 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88039,13 +88117,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 26 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.4 +80: Time: 0.002 0.001 191.9 80: (ns/day) (hour/ns) -80: Performance: 2250.445 0.011 +80: Performance: 1715.326 0.014 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: @@ -88099,13 +88177,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 35 % of the run time was spent communicating energies, +80: NOTE: 26 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.2 +80: Time: 0.002 0.001 192.1 80: (ns/day) (hour/ns) -80: Performance: 1685.986 0.014 +80: Performance: 1723.966 0.014 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: @@ -88159,16 +88237,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 25 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.2 +80: Time: 0.002 0.001 192.3 80: (ns/day) (hour/ns) -80: Performance: 2322.999 0.010 +80: Performance: 1692.471 0.014 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (164 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (33 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -88220,13 +88298,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 26 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.7 +80: Time: 0.002 0.001 193.1 80: (ns/day) (hour/ns) -80: Performance: 1725.657 0.014 +80: Performance: 1293.427 0.019 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88277,13 +88355,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 27 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.5 +80: Time: 0.002 0.001 193.0 80: (ns/day) (hour/ns) -80: Performance: 1995.657 0.012 +80: Performance: 1449.893 0.017 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88336,13 +88414,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.2 +80: Time: 0.002 0.001 192.5 80: (ns/day) (hour/ns) -80: Performance: 2231.291 0.011 +80: Performance: 1623.559 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88396,13 +88474,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 187.3 +80: Time: 0.002 0.001 192.4 80: (ns/day) (hour/ns) -80: Performance: 1885.127 0.013 +80: Performance: 1536.116 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: @@ -88456,13 +88534,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.1 +80: Time: 0.002 0.001 192.3 80: (ns/day) (hour/ns) -80: Performance: 2130.956 0.011 +80: Performance: 1493.115 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: @@ -88516,16 +88594,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 31 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.2 +80: Time: 0.002 0.001 192.8 80: (ns/day) (hour/ns) -80: Performance: 1947.398 0.012 +80: Performance: 1378.826 0.017 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (59 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (34 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -88569,13 +88647,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 25 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 192.1 +80: Time: 0.002 0.001 193.1 80: (ns/day) (hour/ns) -80: Performance: 1576.607 0.015 +80: Performance: 1320.740 0.018 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88618,13 +88696,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 27 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.7 +80: Time: 0.002 0.001 193.1 80: (ns/day) (hour/ns) -80: Performance: 2018.874 0.012 +80: Performance: 1453.313 0.017 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88669,13 +88747,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.7 +80: Time: 0.002 0.001 192.6 80: (ns/day) (hour/ns) -80: Performance: 2255.389 0.011 +80: Performance: 1610.402 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88721,13 +88799,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.9 +80: Time: 0.002 0.001 192.9 80: (ns/day) (hour/ns) -80: Performance: 1988.250 0.012 +80: Performance: 1490.947 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: @@ -88773,13 +88851,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 27 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.0 +80: Time: 0.002 0.001 192.7 80: (ns/day) (hour/ns) -80: Performance: 1772.068 0.014 +80: Performance: 1422.441 0.017 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: @@ -88825,16 +88903,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.5 +80: Time: 0.002 0.001 190.7 80: (ns/day) (hour/ns) -80: Performance: 2033.870 0.012 +80: Performance: 1508.655 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (174 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (34 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -88878,13 +88956,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 192.1 +80: Time: 0.003 0.001 193.5 80: (ns/day) (hour/ns) -80: Performance: 1577.819 0.015 +80: Performance: 1116.960 0.021 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88927,13 +89005,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 27 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.9 +80: Time: 0.002 0.001 192.9 80: (ns/day) (hour/ns) -80: Performance: 1983.769 0.012 +80: Performance: 1443.946 0.017 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88978,13 +89056,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.8 +80: Time: 0.002 0.001 192.6 80: (ns/day) (hour/ns) -80: Performance: 2192.382 0.011 +80: Performance: 1573.989 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89030,13 +89108,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 35 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.3 +80: Time: 0.002 0.001 192.5 80: (ns/day) (hour/ns) -80: Performance: 1920.684 0.012 +80: Performance: 1526.222 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: @@ -89082,13 +89160,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.0 +80: Time: 0.002 0.001 193.2 80: (ns/day) (hour/ns) -80: Performance: 2097.580 0.011 +80: Performance: 1462.108 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: @@ -89134,13 +89212,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.0 +80: Time: 0.002 0.001 192.6 80: (ns/day) (hour/ns) -80: Performance: 2184.608 0.011 +80: Performance: 1519.071 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (34 ms) @@ -89193,19 +89271,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.0%. -80: The balanceable part of the MD step is 58%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 5.5%. +80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.0%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 10 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.1 +80: Time: 0.003 0.002 191.5 80: (ns/day) (hour/ns) -80: Performance: 1221.008 0.020 +80: Performance: 875.582 0.027 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89254,19 +89333,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.5%. -80: The balanceable part of the MD step is 58%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 6.8%. +80: The balanceable part of the MD step is 55%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.8%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 11 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.5 +80: Time: 0.003 0.001 191.8 80: (ns/day) (hour/ns) -80: Performance: 1381.919 0.017 +80: Performance: 993.324 0.024 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89325,16 +89405,25 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 12.2%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 5.7%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: +80: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. 80: +80: NOTE: 6 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 185.5 +80: Time: 0.003 0.001 190.6 80: (ns/day) (hour/ns) -80: Performance: 1444.623 0.017 +80: Performance: 1118.380 0.021 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89394,16 +89483,22 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.2%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 12.1%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 5.3%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.0 +80: Time: 0.003 0.001 191.3 80: (ns/day) (hour/ns) -80: Performance: 1420.965 0.017 +80: Performance: 1080.332 0.022 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: @@ -89463,16 +89558,22 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.8%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 12.7%. +80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 5.7%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 190.6 +80: Time: 0.003 0.001 191.8 80: (ns/day) (hour/ns) -80: Performance: 1027.194 0.023 +80: Performance: 998.475 0.024 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: @@ -89532,19 +89633,25 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.8%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 13.4%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 5.8%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 5.8 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.0 +80: Time: 0.003 0.001 190.9 80: (ns/day) (hour/ns) -80: Performance: 1501.851 0.016 +80: Performance: 1076.462 0.022 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (43 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (33 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -89602,19 +89709,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. -80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 5.5%. +80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.0%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 9 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.6 +80: Time: 0.003 0.002 192.8 80: (ns/day) (hour/ns) -80: Performance: 1137.060 0.021 +80: Performance: 844.206 0.028 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89671,19 +89779,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. -80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 6.8%. +80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.7%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 10 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.6 +80: Time: 0.003 0.002 191.5 80: (ns/day) (hour/ns) -80: Performance: 1200.661 0.020 +80: Performance: 947.492 0.025 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89742,19 +89851,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.7%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 8.4%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 4.5%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 10 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.7 +80: Time: 0.003 0.001 191.4 80: (ns/day) (hour/ns) -80: Performance: 1338.532 0.018 +80: Performance: 1006.304 0.024 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89814,16 +89924,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.5%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 8.8%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 4.6%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: +80: NOTE: 9 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 191.7 +80: Time: 0.003 0.002 191.6 80: (ns/day) (hour/ns) -80: Performance: 912.005 0.026 +80: Performance: 969.943 0.025 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: @@ -89883,19 +89997,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.4%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 8.6%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 4.5%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 9 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.9 +80: Time: 0.003 0.002 191.6 80: (ns/day) (hour/ns) -80: Performance: 1246.958 0.019 +80: Performance: 976.787 0.025 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: @@ -89955,22 +90070,23 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.2%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 8.9%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 4.6%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 9 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.0 +80: Time: 0.003 0.002 191.8 80: (ns/day) (hour/ns) -80: Performance: 1342.616 0.018 +80: Performance: 956.317 0.025 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (176 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (35 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -90020,16 +90136,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.9%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 5.1%. +80: The balanceable part of the MD step is 56%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.9%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: 80: +80: NOTE: 10 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 191.5 +80: Time: 0.003 0.002 193.0 80: (ns/day) (hour/ns) -80: Performance: 1013.339 0.024 +80: Performance: 855.579 0.028 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90078,19 +90198,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. -80: The balanceable part of the MD step is 58%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 6.6%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.5%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 10 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.1 +80: Time: 0.003 0.002 192.0 80: (ns/day) (hour/ns) -80: Performance: 1353.084 0.018 +80: Performance: 934.131 0.026 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90141,19 +90262,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.4%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 9.1%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 4.7%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 10 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.5 +80: Time: 0.003 0.001 191.6 80: (ns/day) (hour/ns) -80: Performance: 1415.903 0.017 +80: Performance: 997.102 0.024 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90205,19 +90327,24 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.5%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 8.5%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 4.3%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 13 % of the run time was spent in domain decomposition, +80: 3 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 9 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.1 +80: Time: 0.003 0.002 191.9 80: (ns/day) (hour/ns) -80: Performance: 1287.884 0.019 +80: Performance: 871.125 0.028 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: @@ -90269,19 +90396,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.1%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 9.0%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 4.7%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 9 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.8 +80: Time: 0.003 0.002 191.7 80: (ns/day) (hour/ns) -80: Performance: 1319.185 0.018 +80: Performance: 964.552 0.025 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: @@ -90333,22 +90461,23 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 8.8%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 4.5%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 9 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.1 +80: Time: 0.003 0.002 192.0 80: (ns/day) (hour/ns) -80: Performance: 1356.511 0.018 +80: Performance: 940.836 0.026 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (49 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (35 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -90392,13 +90521,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 10 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.1 +80: Time: 0.003 0.002 192.2 80: (ns/day) (hour/ns) -80: Performance: 1233.723 0.019 +80: Performance: 921.624 0.026 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90441,13 +90570,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 10 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.8 +80: Time: 0.003 0.002 191.5 80: (ns/day) (hour/ns) -80: Performance: 1389.399 0.017 +80: Performance: 883.176 0.027 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90500,10 +90629,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 8 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.0 +80: Time: 0.002 0.001 189.4 80: (ns/day) (hour/ns) -80: Performance: 1426.889 0.017 +80: Performance: 1143.710 0.021 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90557,10 +90689,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 6 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 186.2 +80: Time: 0.003 0.001 190.5 80: (ns/day) (hour/ns) -80: Performance: 1318.479 0.018 +80: Performance: 995.652 0.024 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: @@ -90614,10 +90749,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 8 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.7 +80: Time: 0.003 0.001 189.6 80: (ns/day) (hour/ns) -80: Performance: 1505.337 0.016 +80: Performance: 1056.887 0.023 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: @@ -90671,13 +90809,16 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 7 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.3 +80: Time: 0.003 0.001 189.7 80: (ns/day) (hour/ns) -80: Performance: 1559.052 0.015 +80: Performance: 1060.161 0.023 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (206 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (35 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -90729,10 +90870,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 12 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.9 +80: Time: 0.003 0.002 191.1 80: (ns/day) (hour/ns) -80: Performance: 1277.072 0.019 +80: Performance: 886.544 0.027 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90783,10 +90927,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 10 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.7 +80: Time: 0.003 0.002 190.8 80: (ns/day) (hour/ns) -80: Performance: 1435.199 0.017 +80: Performance: 932.787 0.026 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90839,13 +90986,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 10 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 186.6 +80: Time: 0.003 0.001 190.0 80: (ns/day) (hour/ns) -80: Performance: 1377.131 0.017 +80: Performance: 1051.206 0.023 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90899,13 +91046,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 9 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.8 +80: Time: 0.003 0.002 190.8 80: (ns/day) (hour/ns) -80: Performance: 1343.055 0.018 +80: Performance: 941.411 0.025 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: @@ -90959,13 +91106,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 10 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.3 +80: Time: 0.003 0.001 190.3 80: (ns/day) (hour/ns) -80: Performance: 1369.630 0.018 +80: Performance: 990.847 0.024 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: @@ -91019,16 +91166,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 12 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.9 +80: Time: 0.003 0.001 190.8 80: (ns/day) (hour/ns) -80: Performance: 1391.281 0.017 +80: Performance: 983.806 0.024 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (101 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (36 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -91072,13 +91219,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 10 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.8 +80: Time: 0.003 0.002 191.6 80: (ns/day) (hour/ns) -80: Performance: 1208.196 0.020 +80: Performance: 885.715 0.027 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91121,13 +91268,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 12 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.9 +80: Time: 0.003 0.002 190.8 80: (ns/day) (hour/ns) -80: Performance: 1375.286 0.017 +80: Performance: 974.084 0.025 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91172,13 +91319,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 12 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.1 +80: Time: 0.003 0.001 191.0 80: (ns/day) (hour/ns) -80: Performance: 1471.714 0.016 +80: Performance: 1031.493 0.023 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91224,13 +91371,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 9 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 188.6 +80: Time: 0.003 0.002 191.6 80: (ns/day) (hour/ns) -80: Performance: 1100.499 0.022 +80: Performance: 956.837 0.025 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: @@ -91276,13 +91423,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 10 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.1 +80: Time: 0.003 0.001 190.9 80: (ns/day) (hour/ns) -80: Performance: 1265.919 0.019 +80: Performance: 995.652 0.024 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: @@ -91328,16 +91475,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 10 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.7 +80: Time: 0.003 0.001 191.4 80: (ns/day) (hour/ns) -80: Performance: 1326.000 0.018 +80: Performance: 981.299 0.024 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (167 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (36 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -91381,10 +91528,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 16 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 190.9 +80: Time: 0.004 0.002 193.6 80: (ns/day) (hour/ns) -80: Performance: 1032.098 0.023 +80: Performance: 700.067 0.034 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91427,13 +91577,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 16 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.4 +80: Time: 0.004 0.002 192.2 80: (ns/day) (hour/ns) -80: Performance: 1204.535 0.020 +80: Performance: 744.888 0.032 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91486,13 +91636,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 16 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.0 +80: Time: 0.004 0.002 193.1 80: (ns/day) (hour/ns) -80: Performance: 1137.480 0.021 +80: Performance: 787.347 0.030 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91546,10 +91696,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 16 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 186.0 +80: Time: 0.004 0.002 193.1 80: (ns/day) (hour/ns) -80: Performance: 1118.278 0.021 +80: Performance: 774.869 0.031 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: @@ -91603,13 +91756,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 16 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.5 +80: Time: 0.004 0.002 192.9 80: (ns/day) (hour/ns) -80: Performance: 1206.540 0.020 +80: Performance: 786.091 0.031 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: @@ -91663,13 +91816,16 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 16 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.9 +80: Time: 0.004 0.002 193.0 80: (ns/day) (hour/ns) -80: Performance: 1230.396 0.020 +80: Performance: 760.567 0.032 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (48 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (39 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -91719,10 +91875,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 18 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 191.4 +80: Time: 0.006 0.003 188.6 80: (ns/day) (hour/ns) -80: Performance: 834.091 0.029 +80: Performance: 486.043 0.049 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91771,10 +91930,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 19 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 190.4 +80: Time: 0.005 0.003 194.9 80: (ns/day) (hour/ns) -80: Performance: 971.243 0.025 +80: Performance: 548.510 0.044 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91833,10 +91995,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 19 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 189.7 +80: Time: 0.005 0.003 194.5 80: (ns/day) (hour/ns) -80: Performance: 993.004 0.024 +80: Performance: 562.997 0.043 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91896,10 +92061,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 19 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 190.8 +80: Time: 0.005 0.003 194.6 80: (ns/day) (hour/ns) -80: Performance: 954.613 0.025 +80: Performance: 541.996 0.044 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: @@ -91959,13 +92127,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 20 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 190.6 +80: Time: 0.005 0.003 194.4 80: (ns/day) (hour/ns) -80: Performance: 937.900 0.026 +80: Performance: 543.646 0.044 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: @@ -92025,16 +92193,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 8 % of the run time was spent communicating energies, +80: NOTE: 18 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 191.7 +80: Time: 0.005 0.003 194.3 80: (ns/day) (hour/ns) -80: Performance: 861.260 0.028 +80: Performance: 531.957 0.045 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (73 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (44 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -92078,10 +92246,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 16 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 192.2 +80: Time: 0.004 0.002 193.6 80: (ns/day) (hour/ns) -80: Performance: 877.828 0.027 +80: Performance: 677.100 0.035 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92124,13 +92295,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 16 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.6 +80: Time: 0.004 0.002 193.3 80: (ns/day) (hour/ns) -80: Performance: 1144.029 0.021 +80: Performance: 736.869 0.033 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92175,13 +92346,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 17 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.9 +80: Time: 0.004 0.002 193.3 80: (ns/day) (hour/ns) -80: Performance: 1139.479 0.021 +80: Performance: 731.662 0.033 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92227,13 +92398,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 15 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 190.3 +80: Time: 0.004 0.002 193.2 80: (ns/day) (hour/ns) -80: Performance: 1042.931 0.023 +80: Performance: 745.519 0.032 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: @@ -92279,10 +92450,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 15 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.1 +80: Time: 0.004 0.002 192.8 80: (ns/day) (hour/ns) -80: Performance: 1115.746 0.022 +80: Performance: 752.945 0.032 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: @@ -92328,19 +92502,22 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 16 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 189.8 +80: Time: 0.004 0.002 193.1 80: (ns/day) (hour/ns) -80: Performance: 1091.046 0.022 +80: Performance: 748.190 0.032 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (52 ms) -80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4497 ms total) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (39 ms) +80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (944 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 25 tests from 1 test suite ran. (4509 ms total) +80: [==========] 25 tests from 1 test suite ran. (960 ms total) 80: [ PASSED ] 25 tests. -80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 4.53 sec +80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 0.98 sec test 81 Start 81: MdrunCoordinationConstraintsTests1Rank @@ -92404,9 +92581,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.3 +81: Time: 0.001 0.001 93.3 81: (ns/day) (hour/ns) -81: Performance: 1850.028 0.013 +81: Performance: 1695.732 0.014 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92460,9 +92637,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.7 +81: Time: 0.001 0.001 95.3 81: (ns/day) (hour/ns) -81: Performance: 1674.529 0.014 +81: Performance: 2025.179 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92526,9 +92703,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.8 +81: Time: 0.001 0.001 95.0 81: (ns/day) (hour/ns) -81: Performance: 2638.370 0.009 +81: Performance: 2526.905 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92593,9 +92770,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.3 +81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2378.608 0.010 +81: Performance: 2279.169 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -92660,9 +92837,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2380.446 0.010 +81: Performance: 2289.332 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -92727,12 +92904,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.9 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2355.868 0.010 +81: Performance: 2302.165 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (815 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (846 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -92787,9 +92964,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.3 +81: Time: 0.001 0.001 95.8 81: (ns/day) (hour/ns) -81: Performance: 1487.348 0.016 +81: Performance: 1794.522 0.013 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92843,9 +93020,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 93.0 81: (ns/day) (hour/ns) -81: Performance: 2216.838 0.011 +81: Performance: 2143.561 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92901,9 +93078,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2372.196 0.010 +81: Performance: 2350.475 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92960,9 +93137,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 95.1 81: (ns/day) (hour/ns) -81: Performance: 2369.459 0.010 +81: Performance: 2254.976 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -93019,9 +93196,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.3 +81: Time: 0.001 0.001 95.2 81: (ns/day) (hour/ns) -81: Performance: 1876.513 0.013 +81: Performance: 2316.013 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -93078,12 +93255,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.5 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2420.666 0.010 +81: Performance: 2302.165 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (778 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (779 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -93138,9 +93315,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.0 +81: Time: 0.001 0.001 95.9 81: (ns/day) (hour/ns) -81: Performance: 1675.896 0.014 +81: Performance: 1754.655 0.014 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93194,9 +93371,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.0 +81: Time: 0.001 0.001 95.4 81: (ns/day) (hour/ns) -81: Performance: 2117.043 0.011 +81: Performance: 2075.672 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93252,9 +93429,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2522.766 0.010 +81: Performance: 2306.475 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93311,9 +93488,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 95.0 81: (ns/day) (hour/ns) -81: Performance: 2316.884 0.010 +81: Performance: 2134.648 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -93370,9 +93547,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 95.0 81: (ns/day) (hour/ns) -81: Performance: 2312.535 0.010 +81: Performance: 2252.502 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -93429,12 +93606,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.1 +81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2238.588 0.011 +81: Performance: 2145.801 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (784 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (778 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -93485,9 +93662,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.9 +81: Time: 0.001 0.001 96.2 81: (ns/day) (hour/ns) -81: Performance: 1877.657 0.013 +81: Performance: 1813.540 0.013 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93539,7 +93716,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.6 81: (ns/day) (hour/ns) -81: Performance: 2136.869 0.011 +81: Performance: 2220.034 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93599,9 +93776,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2462.268 0.010 +81: Performance: 2629.361 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93662,9 +93839,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.4 +81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2322.124 0.010 +81: Performance: 2384.131 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -93725,9 +93902,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.9 +81: Time: 0.001 0.001 95.0 81: (ns/day) (hour/ns) -81: Performance: 2385.054 0.010 +81: Performance: 2405.542 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -93788,12 +93965,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 92.5 +81: Time: 0.001 0.001 95.3 81: (ns/day) (hour/ns) -81: Performance: 2183.833 0.011 +81: Performance: 2011.951 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (774 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (781 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -93846,7 +94023,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.8 81: (ns/day) (hour/ns) -81: Performance: 1822.122 0.013 +81: Performance: 1754.655 0.014 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93896,9 +94073,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.9 +81: Time: 0.001 0.001 95.2 81: (ns/day) (hour/ns) -81: Performance: 2027.178 0.012 +81: Performance: 1994.365 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93950,9 +94127,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.5 +81: Time: 0.001 0.001 95.1 81: (ns/day) (hour/ns) -81: Performance: 2437.908 0.010 +81: Performance: 2375.856 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94005,9 +94182,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 94.6 81: (ns/day) (hour/ns) -81: Performance: 2279.169 0.011 +81: Performance: 2328.267 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -94060,9 +94237,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.8 +81: Time: 0.001 0.001 94.3 81: (ns/day) (hour/ns) -81: Performance: 2060.399 0.012 +81: Performance: 2275.801 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -94115,12 +94292,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.5 +81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2386.902 0.010 +81: Performance: 2204.937 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (776 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (782 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -94173,7 +94350,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.8 81: (ns/day) (hour/ns) -81: Performance: 1913.822 0.013 +81: Performance: 1728.077 0.014 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94225,7 +94402,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2112.686 0.011 +81: Performance: 1993.720 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94277,9 +94454,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.9 +81: Time: 0.001 0.001 95.2 81: (ns/day) (hour/ns) -81: Performance: 2442.741 0.010 +81: Performance: 2435.980 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94332,9 +94509,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.5 +81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2232.908 0.011 +81: Performance: 2303.887 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -94387,9 +94564,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.1 +81: Time: 0.001 0.001 95.2 81: (ns/day) (hour/ns) -81: Performance: 2183.833 0.011 +81: Performance: 2348.682 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -94442,12 +94619,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2247.572 0.011 +81: Performance: 2301.305 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (777 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (790 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -94498,9 +94675,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.4 +81: Time: 0.001 0.001 96.7 81: (ns/day) (hour/ns) -81: Performance: 1666.827 0.014 +81: Performance: 1703.704 0.014 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94552,7 +94729,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 96.1 81: (ns/day) (hour/ns) -81: Performance: 1980.262 0.012 +81: Performance: 2123.610 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94614,7 +94791,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.8 81: (ns/day) (hour/ns) -81: Performance: 2281.701 0.011 +81: Performance: 2309.068 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94675,9 +94852,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.9 +81: Time: 0.001 0.001 95.8 81: (ns/day) (hour/ns) -81: Performance: 2317.755 0.010 +81: Performance: 2244.296 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -94738,9 +94915,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.8 +81: Time: 0.001 0.001 95.9 81: (ns/day) (hour/ns) -81: Performance: 2280.012 0.011 +81: Performance: 2179.198 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -94801,12 +94978,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.9 +81: Time: 0.001 0.001 96.1 81: (ns/day) (hour/ns) -81: Performance: 2088.337 0.011 +81: Performance: 2178.428 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (781 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (779 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -94857,9 +95034,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.2 +81: Time: 0.001 0.001 96.3 81: (ns/day) (hour/ns) -81: Performance: 1693.401 0.014 +81: Performance: 1703.704 0.014 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94909,9 +95086,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.4 +81: Time: 0.001 0.001 96.2 81: (ns/day) (hour/ns) -81: Performance: 1821.583 0.013 +81: Performance: 1934.252 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94963,9 +95140,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.4 +81: Time: 0.001 0.001 95.3 81: (ns/day) (hour/ns) -81: Performance: 2311.667 0.010 +81: Performance: 2217.636 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95020,7 +95197,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.6 81: (ns/day) (hour/ns) -81: Performance: 2075.672 0.012 +81: Performance: 2004.097 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -95073,9 +95250,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.4 +81: Time: 0.001 0.001 95.7 81: (ns/day) (hour/ns) -81: Performance: 2107.627 0.011 +81: Performance: 2025.845 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -95128,12 +95305,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.7 +81: Time: 0.001 0.001 95.6 81: (ns/day) (hour/ns) -81: Performance: 2055.587 0.012 +81: Performance: 2096.153 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (778 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (784 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -95184,9 +95361,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.5 +81: Time: 0.001 0.001 96.7 81: (ns/day) (hour/ns) -81: Performance: 1603.486 0.015 +81: Performance: 1676.352 0.014 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95238,7 +95415,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 96.2 81: (ns/day) (hour/ns) -81: Performance: 1970.759 0.012 +81: Performance: 1963.849 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95292,7 +95469,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.5 81: (ns/day) (hour/ns) -81: Performance: 2191.602 0.011 +81: Performance: 2150.294 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95345,9 +95522,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.8 +81: Time: 0.001 0.001 96.0 81: (ns/day) (hour/ns) -81: Performance: 2158.582 0.011 +81: Performance: 2048.751 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -95400,9 +95577,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.5 +81: Time: 0.001 0.001 95.7 81: (ns/day) (hour/ns) -81: Performance: 2177.658 0.011 +81: Performance: 2172.283 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -95455,12 +95632,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.0 +81: Time: 0.001 0.001 95.9 81: (ns/day) (hour/ns) -81: Performance: 1926.390 0.012 +81: Performance: 2050.114 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (777 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (781 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -95515,9 +95692,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.5 +81: Time: 0.001 0.001 97.7 81: (ns/day) (hour/ns) -81: Performance: 1476.652 0.016 +81: Performance: 1394.430 0.017 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95571,9 +95748,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.0 +81: Time: 0.001 0.001 97.1 81: (ns/day) (hour/ns) -81: Performance: 1714.610 0.014 +81: Performance: 1632.810 0.015 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95637,9 +95814,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.9 +81: Time: 0.001 0.001 97.0 81: (ns/day) (hour/ns) -81: Performance: 1701.821 0.014 +81: Performance: 1749.672 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95706,7 +95883,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 97.5 81: (ns/day) (hour/ns) -81: Performance: 1733.425 0.014 +81: Performance: 1637.585 0.015 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -95771,9 +95948,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.0 +81: Time: 0.001 0.001 97.1 81: (ns/day) (hour/ns) -81: Performance: 1671.803 0.014 +81: Performance: 1724.208 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -95838,12 +96015,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.3 +81: Time: 0.001 0.001 97.1 81: (ns/day) (hour/ns) -81: Performance: 1709.377 0.014 +81: Performance: 1670.896 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (774 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (781 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -95900,7 +96077,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 97.5 81: (ns/day) (hour/ns) -81: Performance: 1346.578 0.018 +81: Performance: 1326.571 0.018 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95956,7 +96133,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 97.0 81: (ns/day) (hour/ns) -81: Performance: 1521.886 0.016 +81: Performance: 1484.123 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96012,9 +96189,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.9 +81: Time: 0.001 0.001 97.2 81: (ns/day) (hour/ns) -81: Performance: 1720.356 0.014 +81: Performance: 1612.299 0.015 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96071,9 +96248,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.0 +81: Time: 0.001 0.001 97.3 81: (ns/day) (hour/ns) -81: Performance: 1562.017 0.015 +81: Performance: 1575.197 0.015 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -96130,9 +96307,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.1 +81: Time: 0.001 0.001 97.3 81: (ns/day) (hour/ns) -81: Performance: 1611.877 0.015 +81: Performance: 1565.987 0.015 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -96189,12 +96366,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.1 +81: Time: 0.001 0.001 97.3 81: (ns/day) (hour/ns) -81: Performance: 1613.988 0.015 +81: Performance: 1538.226 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (776 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (779 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -96245,9 +96422,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.6 +81: Time: 0.001 0.001 96.9 81: (ns/day) (hour/ns) -81: Performance: 1449.893 0.017 +81: Performance: 1380.680 0.017 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96299,7 +96476,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 96.9 81: (ns/day) (hour/ns) -81: Performance: 1377.901 0.017 +81: Performance: 1625.486 0.015 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96359,9 +96536,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.8 +81: Time: 0.001 0.001 96.0 81: (ns/day) (hour/ns) -81: Performance: 1792.433 0.013 +81: Performance: 1722.279 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96422,9 +96599,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.2 +81: Time: 0.001 0.001 96.3 81: (ns/day) (hour/ns) -81: Performance: 1572.382 0.015 +81: Performance: 1667.730 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -96487,7 +96664,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 96.2 81: (ns/day) (hour/ns) -81: Performance: 1656.074 0.014 +81: Performance: 1612.299 0.015 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -96548,12 +96725,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.2 +81: Time: 0.001 0.001 96.3 81: (ns/day) (hour/ns) -81: Performance: 1734.890 0.014 +81: Performance: 1635.845 0.015 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (779 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (784 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -96604,9 +96781,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.6 +81: Time: 0.001 0.001 96.8 81: (ns/day) (hour/ns) -81: Performance: 1412.980 0.017 +81: Performance: 1341.301 0.018 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96656,9 +96833,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.9 +81: Time: 0.001 0.001 96.4 81: (ns/day) (hour/ns) -81: Performance: 1523.391 0.016 +81: Performance: 1510.690 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96710,9 +96887,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.1 +81: Time: 0.001 0.001 95.8 81: (ns/day) (hour/ns) -81: Performance: 1603.904 0.015 +81: Performance: 1676.352 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96765,9 +96942,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.1 +81: Time: 0.001 0.001 96.0 81: (ns/day) (hour/ns) -81: Performance: 1596.009 0.015 +81: Performance: 1578.021 0.015 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -96820,9 +96997,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.1 +81: Time: 0.001 0.001 97.0 81: (ns/day) (hour/ns) -81: Performance: 1595.182 0.015 +81: Performance: 1544.783 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -96875,18 +97052,18 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.6 +81: Time: 0.001 0.001 96.7 81: (ns/day) (hour/ns) -81: Performance: 1697.601 0.014 +81: Performance: 1509.210 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (775 ms) -81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10150 ms total) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (782 ms) +81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10231 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 13 tests from 1 test suite ran. (10158 ms total) +81: [==========] 13 tests from 1 test suite ran. (10247 ms total) 81: [ PASSED ] 13 tests. -81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 10.17 sec +81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 10.27 sec test 82 Start 82: MdrunCoordinationConstraintsTests2Ranks @@ -96955,18 +97132,18 @@ 82: 82: Dynamic load balancing report: 82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 6.7%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.2%. +82: Average load imbalance: 6.0%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.9%. 82: 82: -82: NOTE: 21 % of the run time was spent communicating energies, +82: NOTE: 22 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 194.0 +82: Time: 0.003 0.001 194.2 82: (ns/day) (hour/ns) -82: Performance: 1080.332 0.022 +82: Performance: 1048.879 0.023 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97024,19 +97201,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 9.9%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.6%. 82: 82: -82: NOTE: 27 % of the run time was spent communicating energies, +82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.3 +82: Time: 0.002 0.001 193.4 82: (ns/day) (hour/ns) -82: Performance: 1775.387 0.014 +82: Performance: 1153.885 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97104,19 +97281,28 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 18.9%. 82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Part of the total run time spent waiting due to load imbalance: 7.9%. +82: +82: NOTE: 7.9 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: +82: NOTE: 10 % of the run time was spent in domain decomposition, +82: 5 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 26 % of the run time was spent communicating energies, +82: NOTE: 22 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.6 +82: Time: 0.002 0.001 192.4 82: (ns/day) (hour/ns) -82: Performance: 2092.948 0.011 +82: Performance: 1291.800 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97185,19 +97371,28 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.8%. -82: The balanceable part of the MD step is 39%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 16.7%. +82: The balanceable part of the MD step is 38%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 6.4%. +82: +82: NOTE: 6.4 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: +82: NOTE: 10 % of the run time was spent in domain decomposition, +82: 5 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 28 % of the run time was spent communicating energies, +82: NOTE: 22 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 189.1 +82: Time: 0.002 0.001 192.2 82: (ns/day) (hour/ns) -82: Performance: 1942.180 0.012 +82: Performance: 1350.119 0.018 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -97266,19 +97461,28 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.2%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 15.8%. 82: The balanceable part of the MD step is 39%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Part of the total run time spent waiting due to load imbalance: 6.1%. +82: +82: NOTE: 6.1 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: +82: NOTE: 10 % of the run time was spent in domain decomposition, +82: 5 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 28 % of the run time was spent communicating energies, +82: NOTE: 22 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 189.1 +82: Time: 0.002 0.001 175.5 82: (ns/day) (hour/ns) -82: Performance: 2025.512 0.012 +82: Performance: 1256.751 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -97347,22 +97551,31 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 39%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 16.4%. +82: The balanceable part of the MD step is 38%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 6.2%. +82: +82: NOTE: 6.2 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: +82: NOTE: 11 % of the run time was spent in domain decomposition, +82: 5 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 28 % of the run time was spent communicating energies, +82: NOTE: 22 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.8 +82: Time: 0.002 0.001 192.4 82: (ns/day) (hour/ns) -82: Performance: 1812.472 0.013 +82: Performance: 1309.789 0.018 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (896 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (875 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -97422,18 +97635,18 @@ 82: 82: Dynamic load balancing report: 82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 7.6%. -82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.9%. +82: Average load imbalance: 7.9%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.0%. 82: 82: -82: NOTE: 23 % of the run time was spent communicating energies, +82: NOTE: 22 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 192.9 +82: Time: 0.003 0.001 193.2 82: (ns/day) (hour/ns) -82: Performance: 1065.570 0.023 +82: Performance: 1052.913 0.023 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97492,18 +97705,18 @@ 82: 82: Dynamic load balancing report: 82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 10.3%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 4.9%. +82: Average load imbalance: 9.2%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.5%. 82: 82: -82: NOTE: 24 % of the run time was spent communicating energies, +82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 192.8 +82: Time: 0.002 0.001 192.9 82: (ns/day) (hour/ns) -82: Performance: 1196.348 0.020 +82: Performance: 1147.117 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97564,23 +97777,27 @@ 82: 82: Dynamic load balancing report: 82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 12.6%. -82: The balanceable part of the MD step is 44%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 5.6%. +82: Average load imbalance: 15.1%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 6.8%. 82: -82: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +82: NOTE: 6.8 % of the available CPU time was lost due to load imbalance 82: in the domain decomposition. 82: You can consider manually changing the decomposition (option -dd); 82: e.g. by using fewer domains along the box dimension in which there is 82: considerable inhomogeneity in the simulated system. 82: +82: NOTE: 10 % of the run time was spent in domain decomposition, +82: 5 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: 82: NOTE: 24 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 192.2 +82: Time: 0.002 0.001 192.3 82: (ns/day) (hour/ns) -82: Performance: 1277.734 0.019 +82: Performance: 1243.685 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97642,22 +97859,23 @@ 82: 82: Dynamic load balancing report: 82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 5.9%. -82: The balanceable part of the MD step is 40%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.4%. -82: +82: Average load imbalance: 12.7%. +82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 5.4%. 82: -82: NOTE: 20 % of the run time was spent in domain decomposition, -82: 2 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) +82: NOTE: 5.4 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 29 % of the run time was spent communicating energies, +82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.004 0.002 192.3 +82: Time: 0.002 0.001 192.1 82: (ns/day) (hour/ns) -82: Performance: 657.235 0.037 +82: Performance: 1229.414 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: @@ -97719,18 +97937,23 @@ 82: 82: Dynamic load balancing report: 82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 7.3%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.1%. +82: Average load imbalance: 12.8%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 5.6%. 82: +82: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 28 % of the run time was spent communicating energies, +82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.8 +82: Time: 0.002 0.001 192.2 82: (ns/day) (hour/ns) -82: Performance: 1569.578 0.015 +82: Performance: 1199.726 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: @@ -97791,22 +98014,27 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.1%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 13.4%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 6.0%. 82: +82: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 31 % of the run time was spent communicating energies, +82: NOTE: 26 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.9 +82: Time: 0.002 0.001 192.1 82: (ns/day) (hour/ns) -82: Performance: 1809.810 0.013 +82: Performance: 1212.357 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (875 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (832 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -97865,19 +98093,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.3%. -82: The balanceable part of the MD step is 53%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 8.2%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.1%. 82: 82: -82: NOTE: 24 % of the run time was spent communicating energies, +82: NOTE: 22 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.8 +82: Time: 0.003 0.001 193.5 82: (ns/day) (hour/ns) -82: Performance: 1434.698 0.017 +82: Performance: 1019.797 0.024 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97935,19 +98163,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.0%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 10.3%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.9%. 82: 82: 82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.2 +82: Time: 0.002 0.001 192.8 82: (ns/day) (hour/ns) -82: Performance: 1608.300 0.015 +82: Performance: 1201.481 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98008,18 +98236,22 @@ 82: 82: Dynamic load balancing report: 82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 7.5%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.5%. +82: Average load imbalance: 13.1%. +82: The balanceable part of the MD step is 36%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.7%. 82: 82: -82: NOTE: 25 % of the run time was spent communicating energies, +82: NOTE: 21 % of the run time was spent in domain decomposition, +82: 4 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: +82: NOTE: 22 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.7 +82: Time: 0.003 0.001 193.1 82: (ns/day) (hour/ns) -82: Performance: 1580.653 0.015 +82: Performance: 1087.868 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98081,18 +98313,23 @@ 82: 82: Dynamic load balancing report: 82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 6.5%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.9%. +82: Average load imbalance: 12.7%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 5.6%. 82: +82: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 32 % of the run time was spent communicating energies, +82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 188.2 +82: Time: 0.002 0.001 191.9 82: (ns/day) (hour/ns) -82: Performance: 1014.758 0.024 +82: Performance: 1200.194 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: @@ -98153,19 +98390,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.7%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 12.6%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 5.6%. 82: +82: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 30 % of the run time was spent communicating energies, +82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.7 +82: Time: 0.002 0.001 192.0 82: (ns/day) (hour/ns) -82: Performance: 1779.233 0.013 +82: Performance: 1188.272 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: @@ -98226,22 +98468,27 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 41%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 12.3%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 5.4%. 82: +82: NOTE: 5.4 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 31 % of the run time was spent communicating energies, +82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.8 +82: Time: 0.002 0.001 191.6 82: (ns/day) (hour/ns) -82: Performance: 1718.916 0.014 +82: Performance: 1212.119 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (930 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (835 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -98294,10 +98541,17 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 14 % of the run time was spent in domain decomposition, +82: 2 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.8 +82: Time: 0.003 0.002 194.3 82: (ns/day) (hour/ns) -82: Performance: 1475.945 0.016 +82: Performance: 919.903 0.026 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98349,10 +98603,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 9 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.7 +82: Time: 0.002 0.001 192.3 82: (ns/day) (hour/ns) -82: Performance: 1740.035 0.014 +82: Performance: 1261.383 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98414,10 +98671,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.3 +82: Time: 0.002 0.001 191.9 82: (ns/day) (hour/ns) -82: Performance: 1897.027 0.013 +82: Performance: 1394.115 0.017 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98480,10 +98740,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.1 +82: Time: 0.002 0.001 191.5 82: (ns/day) (hour/ns) -82: Performance: 1873.660 0.013 +82: Performance: 1306.456 0.018 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: @@ -98546,10 +98809,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.4 +82: Time: 0.002 0.001 191.3 82: (ns/day) (hour/ns) -82: Performance: 1840.082 0.013 +82: Performance: 1308.121 0.018 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: @@ -98612,13 +98878,16 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 187.1 +82: Time: 0.002 0.001 189.2 82: (ns/day) (hour/ns) -82: Performance: 1924.284 0.012 +82: Performance: 1334.328 0.018 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1315 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (840 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -98671,10 +98940,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.4 +82: Time: 0.003 0.001 192.9 82: (ns/day) (hour/ns) -82: Performance: 1431.864 0.017 +82: Performance: 1084.134 0.022 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98726,10 +98998,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 9 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.7 +82: Time: 0.002 0.001 192.3 82: (ns/day) (hour/ns) -82: Performance: 1801.607 0.013 +82: Performance: 1236.446 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98783,13 +99058,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 6 % of the run time was spent communicating energies, +82: NOTE: 9 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 187.7 +82: Time: 0.002 0.001 192.0 82: (ns/day) (hour/ns) -82: Performance: 1968.555 0.012 +82: Performance: 1340.425 0.018 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98844,13 +99119,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 5 % of the run time was spent communicating energies, +82: NOTE: 8 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.2 +82: Time: 0.002 0.001 191.4 82: (ns/day) (hour/ns) -82: Performance: 1833.783 0.013 +82: Performance: 1261.900 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: @@ -98905,10 +99180,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 9 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.4 +82: Time: 0.002 0.001 191.9 82: (ns/day) (hour/ns) -82: Performance: 1847.254 0.013 +82: Performance: 1240.305 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: @@ -98963,13 +99241,16 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.3 +82: Time: 0.002 0.001 192.3 82: (ns/day) (hour/ns) -82: Performance: 1798.976 0.013 +82: Performance: 1269.964 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1524 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (837 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -99022,10 +99303,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.9 +82: Time: 0.003 0.001 193.2 82: (ns/day) (hour/ns) -82: Performance: 1501.668 0.016 +82: Performance: 1095.801 0.022 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99077,10 +99361,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 9 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.5 +82: Time: 0.002 0.001 192.4 82: (ns/day) (hour/ns) -82: Performance: 1774.876 0.014 +82: Performance: 1214.269 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99134,13 +99421,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 5 % of the run time was spent communicating energies, +82: NOTE: 8 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.4 +82: Time: 0.002 0.001 191.7 82: (ns/day) (hour/ns) -82: Performance: 1956.055 0.012 +82: Performance: 1258.934 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99195,10 +99482,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.3 +82: Time: 0.002 0.001 191.8 82: (ns/day) (hour/ns) -82: Performance: 1894.402 0.013 +82: Performance: 1204.417 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: @@ -99253,10 +99543,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.4 +82: Time: 0.002 0.001 191.8 82: (ns/day) (hour/ns) -82: Performance: 1894.984 0.013 +82: Performance: 1266.830 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: @@ -99311,13 +99604,16 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 187.9 +82: Time: 0.002 0.001 192.1 82: (ns/day) (hour/ns) -82: Performance: 1778.462 0.013 +82: Performance: 1262.805 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1675 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (842 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -99370,10 +99666,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 192.2 +82: Time: 0.003 0.001 194.5 82: (ns/day) (hour/ns) -82: Performance: 1471.187 0.016 +82: Performance: 1040.465 0.023 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99425,10 +99724,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 9 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.2 +82: Time: 0.003 0.001 194.3 82: (ns/day) (hour/ns) -82: Performance: 1502.034 0.016 +82: Performance: 1096.777 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99491,9 +99793,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.0 +82: Time: 0.002 0.001 193.3 82: (ns/day) (hour/ns) -82: Performance: 1845.318 0.013 +82: Performance: 1279.459 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99557,9 +99859,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 190.0 +82: Time: 0.002 0.001 193.0 82: (ns/day) (hour/ns) -82: Performance: 1907.305 0.013 +82: Performance: 1238.808 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: @@ -99623,9 +99925,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 190.1 +82: Time: 0.002 0.001 193.2 82: (ns/day) (hour/ns) -82: Performance: 1865.716 0.013 +82: Performance: 1226.477 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: @@ -99689,12 +99991,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.6 +82: Time: 0.002 0.001 193.1 82: (ns/day) (hour/ns) -82: Performance: 1791.652 0.013 +82: Performance: 1275.617 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1795 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (833 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -99747,10 +100049,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.011 0.006 197.6 +82: Time: 0.003 0.001 194.1 82: (ns/day) (hour/ns) -82: Performance: 255.685 0.094 +82: Performance: 1013.422 0.024 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99802,10 +100107,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.0 +82: Time: 0.003 0.001 190.4 82: (ns/day) (hour/ns) -82: Performance: 1654.961 0.015 +82: Performance: 1083.372 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99859,10 +100167,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.2 +82: Time: 0.002 0.001 192.8 82: (ns/day) (hour/ns) -82: Performance: 1855.042 0.013 +82: Performance: 1170.659 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99917,10 +100228,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 190.1 +82: Time: 0.003 0.001 193.4 82: (ns/day) (hour/ns) -82: Performance: 1909.965 0.013 +82: Performance: 1135.175 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: @@ -99975,10 +100289,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.2 +82: Time: 0.003 0.001 193.0 82: (ns/day) (hour/ns) -82: Performance: 1768.253 0.014 +82: Performance: 1090.757 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: @@ -100033,13 +100350,16 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.0 +82: Time: 0.003 0.001 189.6 82: (ns/day) (hour/ns) -82: Performance: 1768.761 0.014 +82: Performance: 1104.148 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1612 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (843 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -100092,10 +100412,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 192.3 +82: Time: 0.003 0.002 194.1 82: (ns/day) (hour/ns) -82: Performance: 1410.231 0.017 +82: Performance: 968.647 0.025 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100147,10 +100470,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.6 +82: Time: 0.003 0.001 193.7 82: (ns/day) (hour/ns) -82: Performance: 1623.345 0.015 +82: Performance: 1133.504 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100204,10 +100530,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.5 +82: Time: 0.002 0.001 193.2 82: (ns/day) (hour/ns) -82: Performance: 1658.526 0.014 +82: Performance: 1208.078 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100262,10 +100591,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.9 +82: Time: 0.003 0.001 193.0 82: (ns/day) (hour/ns) -82: Performance: 1774.876 0.014 +82: Performance: 1115.443 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: @@ -100320,10 +100652,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.3 +82: Time: 0.003 0.001 193.5 82: (ns/day) (hour/ns) -82: Performance: 1832.692 0.013 +82: Performance: 1111.619 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: @@ -100378,13 +100713,16 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.8 +82: Time: 0.003 0.001 193.3 82: (ns/day) (hour/ns) -82: Performance: 1766.478 0.014 +82: Performance: 1112.623 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1878 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (843 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -100443,19 +100781,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.6%. -82: The balanceable part of the MD step is 59%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.3%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 5.9%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 3.3%. 82: 82: -82: NOTE: 5 % of the run time was spent communicating energies, +82: NOTE: 9 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 191.4 +82: Time: 0.004 0.002 193.3 82: (ns/day) (hour/ns) -82: Performance: 1098.047 0.022 +82: Performance: 729.366 0.033 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100513,19 +100851,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.7%. -82: The balanceable part of the MD step is 58%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 8.3%. +82: The balanceable part of the MD step is 53%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.4%. 82: 82: -82: NOTE: 6 % of the run time was spent communicating energies, +82: NOTE: 10 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.7 +82: Time: 0.004 0.002 192.9 82: (ns/day) (hour/ns) -82: Performance: 1271.799 0.019 +82: Performance: 757.202 0.032 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100593,16 +100931,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.4%. -82: The balanceable part of the MD step is 50%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 15.7%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 7.5%. +82: +82: NOTE: 7.5 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.6 +82: Time: 0.003 0.002 191.7 82: (ns/day) (hour/ns) -82: Performance: 1333.606 0.018 +82: Performance: 923.143 0.026 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100671,16 +101017,21 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.5%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 13.0%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 6.0%. 82: +82: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.8 +82: Time: 0.003 0.002 191.6 82: (ns/day) (hour/ns) -82: Performance: 1284.527 0.019 +82: Performance: 895.240 0.027 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: @@ -100749,16 +101100,16 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.0%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 11.5%. +82: The balanceable part of the MD step is 34%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.0%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.5 +82: Time: 0.003 0.002 192.1 82: (ns/day) (hour/ns) -82: Performance: 1244.313 0.019 +82: Performance: 825.374 0.029 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: @@ -100827,19 +101178,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.7%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 16.6%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 7.5%. 82: +82: NOTE: 7.5 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.4 +82: Time: 0.003 0.002 191.2 82: (ns/day) (hour/ns) -82: Performance: 1296.558 0.019 +82: Performance: 924.251 0.026 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1211 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (838 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -100898,19 +101254,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.6%. -82: The balanceable part of the MD step is 58%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.3%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 5.8%. +82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 3.3%. 82: 82: -82: NOTE: 5 % of the run time was spent communicating energies, +82: NOTE: 10 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 191.4 +82: Time: 0.004 0.002 193.1 82: (ns/day) (hour/ns) -82: Performance: 1008.528 0.024 +82: Performance: 719.906 0.033 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100968,19 +101324,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.0%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 8.4%. +82: The balanceable part of the MD step is 53%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.4%. 82: 82: -82: NOTE: 5 % of the run time was spent communicating energies, +82: NOTE: 10 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.3 +82: Time: 0.004 0.002 191.5 82: (ns/day) (hour/ns) -82: Performance: 1150.223 0.021 +82: Performance: 773.312 0.031 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101040,19 +101396,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 54%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 9.4%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.9%. 82: 82: -82: NOTE: 5 % of the run time was spent communicating energies, +82: NOTE: 10 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.7 +82: Time: 0.003 0.002 191.8 82: (ns/day) (hour/ns) -82: Performance: 1251.517 0.019 +82: Performance: 861.140 0.028 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101113,16 +101469,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 9.3%. 82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Part of the total run time spent waiting due to load imbalance: 4.8%. 82: 82: +82: NOTE: 9 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.0 +82: Time: 0.003 0.002 191.9 82: (ns/day) (hour/ns) -82: Performance: 1163.584 0.021 +82: Performance: 841.611 0.029 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: @@ -101183,19 +101542,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.3%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 9.8%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.8%. 82: 82: -82: NOTE: 5 % of the run time was spent communicating energies, +82: NOTE: 11 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.2 +82: Time: 0.004 0.002 192.4 82: (ns/day) (hour/ns) -82: Performance: 1171.884 0.020 +82: Performance: 796.508 0.030 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: @@ -101256,19 +101615,22 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.5%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 9.6%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.9%. +82: 82: +82: NOTE: 9 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.7 +82: Time: 0.004 0.002 192.3 82: (ns/day) (hour/ns) -82: Performance: 1146.797 0.021 +82: Performance: 788.657 0.030 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1351 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (843 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -101321,13 +101683,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 5 % of the run time was spent communicating energies, +82: NOTE: 8 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 189.5 +82: Time: 0.004 0.002 191.9 82: (ns/day) (hour/ns) -82: Performance: 1036.090 0.023 +82: Performance: 730.664 0.033 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101379,13 +101741,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 5 % of the run time was spent communicating energies, +82: NOTE: 7 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.6 +82: Time: 0.003 0.001 187.1 82: (ns/day) (hour/ns) -82: Performance: 1152.482 0.021 +82: Performance: 1006.962 0.024 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101447,10 +101809,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 187.2 +82: Time: 0.003 0.002 190.8 82: (ns/day) (hour/ns) -82: Performance: 1217.509 0.020 +82: Performance: 851.028 0.028 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101513,10 +101878,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 5 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.1 +82: Time: 0.003 0.002 190.8 82: (ns/day) (hour/ns) -82: Performance: 1202.536 0.020 +82: Performance: 825.540 0.029 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: @@ -101579,10 +101947,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 187.5 +82: Time: 0.003 0.002 190.1 82: (ns/day) (hour/ns) -82: Performance: 1200.194 0.020 +82: Performance: 828.427 0.029 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: @@ -101645,13 +102016,16 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 187.9 +82: Time: 0.003 0.002 190.5 82: (ns/day) (hour/ns) -82: Performance: 1213.312 0.020 +82: Performance: 825.430 0.029 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1447 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (842 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -101704,10 +102078,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 189.6 +82: Time: 0.004 0.002 191.8 82: (ns/day) (hour/ns) -82: Performance: 989.813 0.024 +82: Performance: 715.018 0.034 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101759,13 +102136,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 5 % of the run time was spent communicating energies, +82: NOTE: 8 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 188.4 +82: Time: 0.004 0.002 191.6 82: (ns/day) (hour/ns) -82: Performance: 1085.758 0.022 +82: Performance: 745.970 0.032 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101819,10 +102196,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.2 +82: Time: 0.003 0.002 191.0 82: (ns/day) (hour/ns) -82: Performance: 1231.257 0.019 +82: Performance: 820.865 0.029 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101877,10 +102257,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.2 +82: Time: 0.003 0.002 189.2 82: (ns/day) (hour/ns) -82: Performance: 1147.865 0.021 +82: Performance: 974.084 0.025 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: @@ -101935,10 +102318,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.1 +82: Time: 0.003 0.002 189.6 82: (ns/day) (hour/ns) -82: Performance: 1182.229 0.020 +82: Performance: 796.869 0.030 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: @@ -101993,19 +102379,22 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.0 +82: Time: 0.004 0.002 190.9 82: (ns/day) (hour/ns) -82: Performance: 1189.533 0.020 +82: Performance: 777.902 0.031 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1416 ms) -82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (17931 ms total) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (850 ms) +82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10960 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 13 tests from 1 test suite ran. (17938 ms total) +82: [==========] 13 tests from 1 test suite ran. (10976 ms total) 82: [ PASSED ] 13 tests. -82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 17.95 sec +82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 11.00 sec test 83 Start 83: MdrunFEPTests @@ -102059,7 +102448,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1363168881 +83: Setting the LD random seed to -37022275 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -102098,12 +102487,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.082 0.041 199.8 +83: Time: 0.095 0.047 199.8 83: (ns/day) (hour/ns) -83: Performance: 44.184 0.543 +83: Performance: 38.284 0.627 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9968 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9806 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -102148,7 +102537,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 503275487 +83: Setting the LD random seed to -140520500 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -102187,9 +102576,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.090 0.045 199.7 +83: Time: 0.093 0.046 199.8 83: (ns/day) (hour/ns) -83: Performance: 40.088 0.599 +83: Performance: 39.177 0.613 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (119 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s @@ -102244,7 +102633,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -877659145 +83: Setting the LD random seed to -3741769 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -102283,9 +102672,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.069 0.034 199.7 +83: Time: 0.070 0.035 199.7 83: (ns/day) (hour/ns) -83: Performance: 52.693 0.455 +83: Performance: 51.946 0.462 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (108 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s @@ -102326,7 +102715,7 @@ 83: neutralize your system with counter ions, possibly in combination with a 83: physiological salt concentration. 83: -83: Setting the LD random seed to -1409515523 +83: Setting the LD random seed to -608223827 83: 83: Generated 171 of the 171 non-bonded parameter combinations 83: @@ -102409,11 +102798,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.082 0.041 199.8 +83: Time: 0.074 0.037 199.7 83: (ns/day) (hour/ns) -83: Performance: 44.225 0.543 +83: Performance: 48.663 0.493 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12229 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12259 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -102466,7 +102855,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 402610524 +83: Setting the LD random seed to -114294808 83: 83: Generated 190 of the 190 non-bonded parameter combinations 83: @@ -102514,11 +102903,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.079 0.039 199.7 +83: Time: 0.063 0.031 199.7 83: (ns/day) (hour/ns) -83: Performance: 46.020 0.522 +83: Performance: 57.736 0.416 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (54 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (46 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -102568,7 +102957,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 100 steps, 0.1 ps. -83: Setting the LD random seed to 1342046207 +83: Setting the LD random seed to -612640362 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -102607,11 +102996,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.287 0.143 199.9 +83: Time: 0.217 0.109 199.9 83: (ns/day) (hour/ns) -83: Performance: 60.844 0.394 +83: Performance: 80.262 0.299 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (218 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (182 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -102691,7 +103080,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 2145880063 +83: Setting the LD random seed to -731939361 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -102728,11 +103117,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.072 0.036 199.7 +83: Time: 0.110 0.055 199.8 83: (ns/day) (hour/ns) -83: Performance: 50.299 0.477 +83: Performance: 32.863 0.730 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (107 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (128 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -102818,7 +103207,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1409289533 +83: Setting the LD random seed to -545524321 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -102855,11 +103244,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.125 0.062 199.8 +83: Time: 0.123 0.062 199.8 83: (ns/day) (hour/ns) -83: Performance: 29.092 0.825 +83: Performance: 29.439 0.815 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (136 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (135 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -102899,7 +103288,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 2045770745 +83: Setting the LD random seed to -42631705 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -102936,9 +103325,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.038 0.019 199.5 +83: Time: 0.038 0.019 199.4 83: (ns/day) (hour/ns) -83: Performance: 94.282 0.255 +83: Performance: 94.481 0.254 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (90 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s @@ -102978,11 +103367,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.037 0.019 199.4 +83: Time: 0.039 0.020 199.4 83: (ns/day) (hour/ns) -83: Performance: 96.561 0.249 +83: Performance: 92.911 0.258 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 2020335103 +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -145950987 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103063,7 +103452,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -403706121 +83: Setting the LD random seed to -536920145 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103100,11 +103489,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.086 0.043 199.8 +83: Time: 0.102 0.051 199.7 83: (ns/day) (hour/ns) -83: Performance: 42.212 0.569 +83: Performance: 35.529 0.676 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (115 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (128 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -103152,7 +103541,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 1040047871 +83: Setting the LD random seed to -154180426 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103189,17 +103578,17 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.042 0.021 199.5 +83: Time: 0.043 0.022 199.5 83: (ns/day) (hour/ns) -83: Performance: 86.080 0.279 +83: Performance: 84.287 0.285 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (90 ms) -83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23330 ms total) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (112 ms) +83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23208 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 12 tests from 1 test suite ran. (23342 ms total) +83: [==========] 12 tests from 1 test suite ran. (23217 ms total) 83: [ PASSED ] 12 tests. -83/87 Test #83: MdrunFEPTests ............................. Passed 23.36 sec +83/87 Test #83: MdrunFEPTests ............................. Passed 23.23 sec test 84 Start 84: MdrunPullTests @@ -103255,15 +103644,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 17 % of the run time was spent in pair search, +84: NOTE: 16 % of the run time was spent in pair search, 84: you might want to increase nstlist (this has no effect on accuracy) 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.038 0.019 199.4 +84: Time: 0.022 0.011 199.1 84: (ns/day) (hour/ns) -84: Performance: 95.021 0.253 +84: Performance: 166.622 0.144 84: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (189 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (186 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -103314,11 +103703,11 @@ 84: you might want to increase nstlist (this has no effect on accuracy) 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.036 0.018 199.5 +84: Time: 0.038 0.019 199.4 84: (ns/day) (hour/ns) -84: Performance: 100.815 0.238 +84: Performance: 95.421 0.252 84: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (167 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (162 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -103368,15 +103757,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 17 % of the run time was spent in pair search, +84: NOTE: 18 % of the run time was spent in pair search, 84: you might want to increase nstlist (this has no effect on accuracy) 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.018 199.5 +84: Time: 0.035 0.018 199.4 84: (ns/day) (hour/ns) -84: Performance: 102.686 0.234 +84: Performance: 103.230 0.232 84: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (154 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (177 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -103429,17 +103818,17 @@ 84: you might want to increase nstlist (this has no effect on accuracy) 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.018 199.3 +84: Time: 0.039 0.020 199.2 84: (ns/day) (hour/ns) -84: Performance: 103.414 0.232 +84: Performance: 92.279 0.260 84: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (155 ms) -84: [----------] 4 tests from PullTest/PullIntegrationTest (667 ms total) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (167 ms) +84: [----------] 4 tests from PullTest/PullIntegrationTest (694 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 4 tests from 1 test suite ran. (683 ms total) +84: [==========] 4 tests from 1 test suite ran. (710 ms total) 84: [ PASSED ] 4 tests. -84/87 Test #84: MdrunPullTests ............................ Passed 0.71 sec +84/87 Test #84: MdrunPullTests ............................ Passed 0.74 sec test 85 Start 85: MdrunRotationTests @@ -103482,7 +103871,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -203431937 +85: Setting the LD random seed to 2142240767 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -103499,13 +103888,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 195.6 +85: Time: 0.007 0.003 196.2 85: (ns/day) (hour/ns) -85: Performance: 2540.673 0.009 +85: Performance: 1286.994 0.019 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (7 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (10 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 85: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -103538,7 +103927,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1518123999 +85: Setting the LD random seed to -805635627 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -103555,13 +103944,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.6 +85: Time: 0.003 0.002 193.0 85: (ns/day) (hour/ns) -85: Performance: 5095.773 0.005 +85: Performance: 2765.508 0.009 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (5 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (12 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 85: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -103594,7 +103983,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -121778739 +85: Setting the LD random seed to 1845310074 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -103611,13 +104000,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.6 +85: Time: 0.003 0.001 193.2 85: (ns/day) (hour/ns) -85: Performance: 5284.400 0.005 +85: Performance: 3003.055 0.008 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (5 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (8 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 85: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -103650,7 +104039,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -1109469281 +85: Setting the LD random seed to 2084241330 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -103667,13 +104056,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.2 +85: Time: 0.002 0.001 193.0 85: (ns/day) (hour/ns) -85: Performance: 5106.821 0.005 +85: Performance: 3526.229 0.007 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (5 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (8 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 85: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -103706,7 +104095,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1470988251 +85: Setting the LD random seed to 2079978429 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -103723,13 +104112,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.7 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 5297.770 0.005 +85: Performance: 4442.284 0.005 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (5 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (7 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 85: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -103762,7 +104151,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1673483031 +85: Setting the LD random seed to -541091075 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -103778,14 +104167,17 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 14 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.7 +85: Time: 0.064 0.032 199.7 85: (ns/day) (hour/ns) -85: Performance: 5327.727 0.005 +85: Performance: 140.148 0.171 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (5 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (41 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 85: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -103818,7 +104210,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 2138537501 +85: Setting the LD random seed to -100669063 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -103835,13 +104227,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.9 +85: Time: 0.002 0.001 193.9 85: (ns/day) (hour/ns) -85: Performance: 5117.917 0.005 +85: Performance: 3878.997 0.006 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (5 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (6 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 85: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -103874,7 +104266,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 2143073535 +85: Setting the LD random seed to -143181011 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -103891,9 +104283,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.7 +85: Time: 0.002 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 5240.314 0.005 +85: Performance: 5230.133 0.005 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -103930,7 +104322,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -346169793 +85: Setting the LD random seed to -1352958145 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -103947,9 +104339,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 196.3 +85: Time: 0.003 0.002 195.9 85: (ns/day) (hour/ns) -85: Performance: 2286.359 0.010 +85: Performance: 2567.325 0.009 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -103986,7 +104378,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -404834817 +85: Setting the LD random seed to -2198054 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104003,13 +104395,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 196.0 +85: Time: 0.004 0.002 196.4 85: (ns/day) (hour/ns) -85: Performance: 2574.340 0.009 +85: Performance: 2345.553 0.010 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (6 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (7 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 85: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104042,7 +104434,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -545398801 +85: Setting the LD random seed to 868711263 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104059,9 +104451,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 195.4 +85: Time: 0.003 0.002 195.9 85: (ns/day) (hour/ns) -85: Performance: 2507.541 0.010 +85: Performance: 2567.325 0.009 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -104098,7 +104490,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1585421223 +85: Setting the LD random seed to -908066969 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104117,17 +104509,17 @@ 85: Core t (s) Wall t (s) (%) 85: Time: 0.004 0.002 196.2 85: (ns/day) (hour/ns) -85: Performance: 2385.640 0.010 +85: Performance: 2355.521 0.010 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (6 ms) -85: [----------] 12 tests from RotationWorks/RotationTest (73 ms total) +85: [----------] 12 tests from RotationWorks/RotationTest (128 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 12 tests from 1 test suite ran. (81 ms total) +85: [==========] 12 tests from 1 test suite ran. (137 ms total) 85: [ PASSED ] 12 tests. -85/87 Test #85: MdrunRotationTests ........................ Passed 0.10 sec +85/87 Test #85: MdrunRotationTests ........................ Passed 0.15 sec test 86 Start 86: MdrunSimulatorComparison @@ -104140,7 +104532,7 @@ 86: 86: YOU HAVE 82 DISABLED TESTS 86: -86/87 Test #86: MdrunSimulatorComparison .................. Passed 0.03 sec +86/87 Test #86: MdrunSimulatorComparison .................. Passed 0.02 sec test 87 Start 87: MdrunVirtualSiteTests @@ -104208,24 +104600,24 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 37 % of the run time was spent communicating energies, +87: NOTE: 39 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.006 0.003 194.3 +87: Time: 0.003 0.002 194.5 87: (ns/day) (hour/ns) -87: Performance: 259.157 0.093 +87: Performance: 450.544 0.053 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: trr version: GMX_trn_file (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (15 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (8 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -104278,23 +104670,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.3%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Average load imbalance: 10.8%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.2%. 87: 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 189.7 +87: Time: 0.002 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 357.365 0.067 +87: Performance: 872.640 0.028 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (14 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (5 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -104348,29 +104740,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 15.5%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.5%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 35%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: -87: NOTE: 5.5 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -87: You can also consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.005 0.003 186.8 +87: Time: 0.002 0.001 189.3 87: (ns/day) (hour/ns) -87: Performance: 304.002 0.079 +87: Performance: 959.403 0.025 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (13 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (5 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -104430,18 +104816,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 21 % of the run time was spent communicating energies, +87: NOTE: 25 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.2 +87: Time: 0.002 0.001 190.3 87: (ns/day) (hour/ns) -87: Performance: 507.625 0.047 +87: Performance: 859.078 0.028 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (23 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (16 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -104501,18 +104887,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.4 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 772.225 0.031 +87: Performance: 850.787 0.028 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (16 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (15 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -104572,13 +104958,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.2 +87: Time: 0.002 0.001 189.2 87: (ns/day) (hour/ns) -87: Performance: 752.883 0.032 +87: Performance: 880.294 0.027 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: @@ -104648,18 +105034,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.4 +87: Time: 0.002 0.001 189.7 87: (ns/day) (hour/ns) -87: Performance: 743.614 0.032 +87: Performance: 917.051 0.026 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (17 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (12 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -104724,18 +105110,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 183.1 +87: Time: 0.002 0.001 189.1 87: (ns/day) (hour/ns) -87: Performance: 654.786 0.037 +87: Performance: 929.862 0.026 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (13 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -104800,18 +105186,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.4 +87: Time: 0.002 0.001 190.5 87: (ns/day) (hour/ns) -87: Performance: 756.025 0.032 +87: Performance: 760.964 0.032 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (17 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (16 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -104865,23 +105251,27 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.6%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 6.9%. +87: The balanceable part of the MD step is 24%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: 87: +87: NOTE: 31 % of the run time was spent in domain decomposition, +87: 3 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 17 % of the run time was spent communicating energies, +87: NOTE: 18 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 193.3 +87: Time: 0.002 0.001 193.2 87: (ns/day) (hour/ns) -87: Performance: 486.282 0.049 +87: Performance: 601.918 0.040 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (7 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (6 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -104934,23 +105324,29 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.9%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.2%. +87: Average load imbalance: 11.3%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.1%. 87: +87: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +87: You can also consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.0 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 723.811 0.033 +87: Performance: 733.002 0.033 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (7 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (6 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -105012,18 +105408,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 25 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.2 +87: Time: 0.002 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 785.523 0.031 +87: Performance: 761.675 0.032 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (17 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (16 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -105083,18 +105479,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 17 % of the run time was spent in domain decomposition, +87: 2 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 21 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.8 +87: Time: 0.002 0.001 192.5 87: (ns/day) (hour/ns) -87: Performance: 749.854 0.032 +87: Performance: 645.968 0.037 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (16 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (17 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -105156,18 +105556,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 23 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.002 0.001 189.6 87: (ns/day) (hour/ns) -87: Performance: 710.178 0.034 +87: Performance: 956.449 0.025 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (16 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (9 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -105227,18 +105627,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 22 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.2 +87: Time: 0.002 0.001 191.0 87: (ns/day) (hour/ns) -87: Performance: 679.831 0.035 +87: Performance: 719.499 0.033 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (16 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (15 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -105300,18 +105700,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 23 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.5 +87: Time: 0.002 0.001 187.8 87: (ns/day) (hour/ns) -87: Performance: 806.701 0.030 +87: Performance: 727.443 0.033 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (16 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (15 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -105371,13 +105771,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.3 +87: Time: 0.002 0.001 190.9 87: (ns/day) (hour/ns) -87: Performance: 802.433 0.030 +87: Performance: 840.049 0.029 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: @@ -105442,18 +105842,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 22 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.0 +87: Time: 0.002 0.001 191.2 87: (ns/day) (hour/ns) -87: Performance: 833.182 0.029 +87: Performance: 817.211 0.029 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (16 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (17 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -105525,18 +105925,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.002 0.001 189.9 87: (ns/day) (hour/ns) -87: Performance: 814.355 0.029 +87: Performance: 962.802 0.025 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (26 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (16 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -105596,18 +105996,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.7 +87: Time: 0.002 0.001 189.2 87: (ns/day) (hour/ns) -87: Performance: 839.077 0.029 +87: Performance: 975.764 0.025 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (26 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (17 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -105667,18 +106067,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 22 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.9 +87: Time: 0.003 0.001 189.2 87: (ns/day) (hour/ns) -87: Performance: 759.900 0.032 +87: Performance: 560.634 0.043 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (26 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (28 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -105691,25 +106091,25 @@ 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (363 ms total) +87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (293 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 37 tests from 2 test suites ran. (379 ms total) +87: [==========] 37 tests from 2 test suites ran. (303 ms total) 87: [ PASSED ] 37 tests. -87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 0.40 sec +87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 0.32 sec 100% tests passed, 0 tests failed out of 87 Label Time Summary: -GTest = 944.71 sec*proc (85 tests) -IntegrationTest = 875.90 sec*proc (28 tests) -MpiTest = 738.93 sec*proc (21 tests) -QuickGpuTest = 70.95 sec*proc (20 tests) -SlowGpuTest = 861.08 sec*proc (14 tests) -SlowTest = 65.88 sec*proc (13 tests) -UnitTest = 2.93 sec*proc (44 tests) +GTest = 787.57 sec*proc (85 tests) +IntegrationTest = 739.50 sec*proc (28 tests) +MpiTest = 591.93 sec*proc (21 tests) +QuickGpuTest = 71.76 sec*proc (20 tests) +SlowGpuTest = 702.63 sec*proc (14 tests) +SlowTest = 45.02 sec*proc (13 tests) +UnitTest = 3.06 sec*proc (44 tests) -Total Test time (real) = 350.13 sec +Total Test time (real) = 300.45 sec /usr/bin/make -j12 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.2 -B/build/reproducible-path/gromacs-2024.2/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 @@ -105722,103 +106122,103 @@ /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/src/gtest-all.cc +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/linearalgebra 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'/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/src/gtest-all.cc +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -[ 2%] Built target thread_mpi +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 2%] Built target lmfit_objlib +[ 0%] Built target release-version-info +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 2%] Built target release-version-info -[ 2%] Built target linearalgebra -[ 2%] Built target mdrun_objlib -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 0%] Built target mdrun_objlib +[ 0%] Built target scanner +[ 0%] Built target lmfit_objlib +[ 2%] Built target thread_mpi +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +[ 3%] Built target tng_io_obj +[ 3%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 2%] Built target energyanalysis make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 2%] Built target scanner -[ 3%] Built target tng_io_obj +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 3%] Built target energyanalysis +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build [ 5%] Built target options make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. @@ -105859,35 +106259,35 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -[ 61%] Built target nblib +[ 61%] Built target gmxapi +[ 63%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 63%] Built target gmxapi +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 63%] Built target argon-forces-integration [ 63%] Built target methane-water-integration +[ 63%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -105949,151 +106349,142 @@ /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests 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src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib 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CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" 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/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/awh_setup.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/testsystems.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/calc_verletbuf.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/awh_setup.cpp /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/calc_verletbuf.cpp +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/calcvir.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 64%] Built target utility-mpi-test -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/tests/electricfield.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/colvars/tests/colvars.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/calcvir.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 64%] Built target testutils-mpi-test -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/tests/electricfield.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/arrayref.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include 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../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 [ 64%] Built target nblib_test_infrastructure -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/tests/bonded.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/simulatorcomparison.cpp -[ 64%] Built target testutils-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/exclusions.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 64%] Built target applied_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend @@ -106103,6 +106494,8 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/tests/mock_helptopic.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 65%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend @@ -106112,32 +106505,24 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/tests/hashedmap.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include 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/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/constrtestdata.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 65%] Built target qmmm_applied_forces-test -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/tests/localatomsetmanager.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/biasgrid.cpp -/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/kernel_test.cpp: In function 'std::pair gmx::test::{anonymous}::combineLJParams(real, real, real, real, LJCombinationRule)': -/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/kernel_test.cpp:186:80: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 - 186 | const LJCombinationRule ljCombinationRule) - | ^ -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/biassharing.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/tests/pairs.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/kernel_test.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 65%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend @@ -106147,12 +106532,10 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/tests/haloexchange_mpi.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 65%] Built target domdec-test +[ 65%] Built target testutils-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" @@ -106161,6 +106544,12 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/tests/pmebsplinetest.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/constrtestrunners.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/kernel_test.cpp: In function 'std::pair gmx::test::{anonymous}::combineLJParams(real, real, real, real, LJCombinationRule)': +/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/kernel_test.cpp:186:80: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 186 | const LJCombinationRule ljCombinationRule) + | ^ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 65%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend @@ -106170,64 +106559,55 @@ /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fft/tests/fft.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/energydrifttracker.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -[ 65%] Built target colvars_applied_forces-test +[ 65%] Built target domdec-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include 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+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 65%] Built target mdrun_test_infrastructure +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 65%] Built target colvars_applied_forces-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" +[ 65%] Built target qmmm_applied_forces-test +/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd 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-DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include 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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 67%] Built target domdec-mpi-test -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/biasstate.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 68%] Built target fft-test +[ 65%] Built target mdrun_test_infrastructure /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" @@ -106235,12 +106615,12 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/booltype.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/tests/mockhardwaretopology.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/tests/position_restraints.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/tests/device_stream_manager.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 68%] Built target nbnxm-test +[ 67%] Built target domdec-mpi-test /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" @@ -106248,19 +106628,17 @@ /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/tests/accessor_policy.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/freeenergyparameters.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/bitmask32.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/bitmask64.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 69%] Built target awh-test +[ 68%] Built target fft-test /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" @@ -106268,15 +106646,19 @@ /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/tests/extensions.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/boxmatrix.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/tests/mockhardwaretopology.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script 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/build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" @@ -106284,14 +106666,8 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/leapfrogtestdata.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/bitmask128.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/cstringutil.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 69%] Built target listed_forces-test +[ 68%] Built target nbnxm-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" @@ -106299,26 +106675,18 @@ /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/abstractoptionstorage.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/tests/helpmanager.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/tests/device_management.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/tests/pmetestcommon.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/tests/helpmanager.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/tests/pmesolvetest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 69%] Built target hardware-test +[ 68%] Built target listed_forces-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" @@ -106326,16 +106694,20 @@ /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/tests/com.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp -cd 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/tests/devicetransfers.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/tests/device_management.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/friction_metric.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/freeenergyparameters.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 69%] Built target onlinehelp-test +[ 68%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" @@ -106343,25 +106715,31 @@ /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/filenameoption.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 -[ 69%] Built target gpu_utils-test -/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 68%] Built target mdspan-test +/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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'/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/settle.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 69%] Built target mdspan-test +[ 68%] Built target hardware-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" @@ -106369,20 +106747,20 @@ /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/listoflists.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/tests/mshift.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 69%] Built target restraintpotential-test +[ 68%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" @@ -106390,13 +106768,8 @@ /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/tests/usergpuids.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/normaldistribution.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 69%] Built target ewald-test +[ 68%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" @@ -106404,21 +106777,16 @@ /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 69%] Built target timing-test +[ 69%] Built target awh-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" @@ -106426,26 +106794,18 @@ /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/settletestrunners.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/tests/pbcenums.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 71%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/functions.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/seed.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" @@ -106453,74 +106813,63 @@ /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/tests/pull.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/stringutil.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/optionsassigner.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/uniformrealdistribution.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 71%] Built target table-test +[ 69%] Built target pbcutil-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/template_mp.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/option.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 72%] Built target random-test +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/tests/forcebuffers.cpp +[ 71%] Built target taskassignment-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/bootstrap_loadstore.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/compat/tests/mp11.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/typetraits.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/fixedcapacityvector.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/tests/multipletimestepping.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 73%] Built target pull-test -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/updategroups.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd 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/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/scalar.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/multidimarray.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/threefry.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/inmemoryserializer.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/tests/gmx_mindist.cpp -[ 73%] Built target compat-test +[ 72%] Built target table-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" @@ -106528,48 +106877,23 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/editconf.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_floatingpoint.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 75%] Built target mdtypes-test -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_integer.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d 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../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/tests/gmx_traj.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 76%] Built target utility-test +[ 72%] Built target ewald-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/tests/gmx_chi.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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/usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 76%] Built target gmxana-test +[ 72%] Built target compat-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" @@ -106577,23 +106901,29 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/vectypes.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include 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/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/mdgpugraph.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/timeunitmanager.cpp -[ 76%] Built target pdb2gmx1-test +[ 73%] Built target mdtypes-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" @@ -106601,6 +106931,16 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/matrix.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 73%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -106608,6 +106948,9 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/settletestdata.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 73%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" @@ -106615,11 +106958,13 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/tests/datatest.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/listoflists.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 76%] Built target simd-test +[ 73%] Built target gmxana-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" @@ -106627,26 +106972,28 @@ /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/builder.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/topology/tests/topsort.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/topology/tests/symtab.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 75%] Built target random-test +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 78%] Built target mdlib-test +[ 75%] Built target pdb2gmx3-test /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd 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/build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/physicalnodecommunicator.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include 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src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 80%] Built target correlations-test +[ 76%] Built target correlations-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" @@ -106672,13 +107029,11 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/tools/tests/dump.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/tools/tests/helpwriting.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/optimization.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 81%] Built target topology-test +[ 76%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" @@ -106686,17 +107041,19 @@ /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o 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CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/readir.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 81%] Built target energyanalysis-test +[ 77%] Built target analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" @@ -106715,51 +107080,70 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/textreader.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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-DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/updategroupscog.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/filemd5.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/tools/tests/trjconv.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/textwriter.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/tests/nbsearch.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/helpwriting.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 82%] Built target options-test +[ 78%] Built target options-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/setatoms.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/tools/tests/trjconv.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/densityfittingmodule.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/confio.cpp +/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': +/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 169 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) + | ^~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/setbothtime.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 84%] Built target gmxpreprocess-test +[ 80%] Built target utility-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/trajectory_writing.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/checkpoint.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/tools/tests/convert-tpr.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/setbothtime.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/helpwriting.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 81%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" @@ -106776,10 +107171,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/dispersion_correction.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/exactcontinuation.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/ewaldsurfaceterm.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 84%] Built target tool-test +[ 84%] Built target mdlib-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" @@ -106787,6 +107180,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/minimize.cpp.o -MF CMakeFiles/minimize-test.dir/minimize.cpp.o.d -o CMakeFiles/minimize-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/minimize.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 84%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -106794,29 +107192,23 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c 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/build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF 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-isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/ewaldsurfaceterm.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt 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/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/orires.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 85%] Built target math-test +[ 84%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/tpitest.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/tests/poscalc.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/orires.cpp -cd 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/mrcserializer.cpp -[ 85%] Built target coordinateio-test +[ 84%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" @@ -106824,12 +107216,21 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/domain_decomposition.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/tests/selectioncollection.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script 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/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 85%] Built target mdrun-modules-test +[ 84%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" @@ -106837,27 +107238,24 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/multisim.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/simple_mdrun.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/timecontrol.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -[ 85%] Built target mdrun-output-test +[ 84%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd4_floatingpoint.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 85%] Built target mdrun-single-rank-algorithms-test +[ 84%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" @@ -106865,12 +107263,26 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include 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-Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/freezegroups.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/multisimtest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 85%] Built target mdrun-tpi-test +[ 84%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -106878,8 +107290,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/pmetest.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/tests/selectionoption.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 85%] Built target minimize-test +[ 84%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" @@ -106887,22 +107303,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src 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src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/multisimtest.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp 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/build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/mimic.cpp -cd 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../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" @@ -106910,12 +107316,14 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/constantacceleration.cpp +cd 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/simple_mdrun.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 85%] Built target mdrun-multisim-test +[ 85%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" @@ -106923,14 +107331,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c 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-isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/readinp.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 85%] Built target mdrun-mpi-pme-test +[ 85%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -106938,23 +107340,27 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 85%] Built target mdrun-mpi-test +[ 86%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build +[ 86%] Built target mdrun-multisim-replex-test make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/constantacceleration.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 85%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -106962,18 +107368,9 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/timecontrol.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c 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/build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/tests/toputils.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions_constraints.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 85%] Built target mdrun-coordination-coupling-test +[ 86%] Built target mdrun-mpi-pme-test +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-106981,12 +107378,20 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 86%] Built target mdrun-io-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 86%] Built target mdrun-fep-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -106994,8 +107399,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/virtualsites.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 86%] Built target mdrun-coordination-basic-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" @@ -107003,10 +107406,8 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/restraint.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/tngio.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 88%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend @@ -107016,15 +107417,10 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 88%] Built target mdrun-fep-test +[ 88%] Built target mdrun-non-integrator-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" @@ -107032,9 +107428,7 @@ /usr/bin/make -f 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/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/tests/toputils.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 89%] Built target mdrun-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend @@ -107044,6 +107438,10 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/box.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 89%] Built target mdrun-coordination-basic-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" @@ -107051,13 +107449,10 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/tpr.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 89%] Built target mdrun-rotation-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend @@ -107065,22 +107460,35 @@ cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/gmxcalculator.cpp -[ 89%] Built target mdrun-coordination-constraints-test +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +[ 90%] Built target workflow-details-test +[ 92%] Built target selection-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/particletype.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/bondtypes.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/interactions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 90%] Built target workflow-details-test +[ 92%] Built target mdrun-simulator-comparison-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/util/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" @@ -107088,23 +107496,20 @@ /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 90%] Built target mdrun-simulator-comparison-test +[ 92%] Built target mdrun-coordination-coupling-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend -[ 90%] Built target fileio-test make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/gmxcalculator.cpp +[ 92%] Built target mdrun-coordination-constraints-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -107112,20 +107517,19 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/nbkernelsystem.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 92%] Built target selection-test +[ 92%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -107133,8 +107537,13 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 92%] Built target nblib-tpr-test +[ 92%] Built target mdrun-vsites-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" @@ -107142,9 +107551,12 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/tests/analysisdata.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/particletype.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 93%] Built target mdrun-pull-test +[ 93%] Built target nblib-integrator-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -107152,82 +107564,77 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 93%] Built target mdrun-vsites-test -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/pbcholder.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 93%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include 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/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 94%] Built target nblib-integrator-test -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong 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-isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 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../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/listedtesthelpers.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 96%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem 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src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/tests/arraydata.cpp +[ 96%] Built target mdrunutility-mpi-test cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/calculator.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/tests/lifetime.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trajectory.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 97%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend @@ -107239,35 +107646,28 @@ make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 97%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/pairdist.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 98%] Built target commandline-test -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/rdf.cpp -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c 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-isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests/pargs.cpp +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" 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-Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 97%] Built target nblib-listed-forces-test +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" 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"CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 98%] Built target nblib-listed-forces-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [100%] Built target trajectoryanalysis-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' @@ -107334,7 +107734,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1442841105 +1: Setting the LD random seed to 2004675775 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -107356,14 +107756,11 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 35 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.005 0.003 196.8 +1: Time: 0.002 0.001 191.6 1: (ns/day) (hour/ns) -1: Performance: 185.479 0.129 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (436 ms) +1: Performance: 515.255 0.047 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (301 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -107395,7 +107792,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -671401041 +1: Setting the LD random seed to -671222277 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -107417,14 +107814,11 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 10 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.033 0.017 199.2 +1: Time: 0.001 0.001 188.1 1: (ns/day) (hour/ns) -1: Performance: 30.324 0.791 -1: [ OK ] GmxApiTest.RunnerBasicMD (322 ms) +1: Performance: 845.626 0.028 +1: [ OK ] GmxApiTest.RunnerBasicMD (286 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -107460,7 +107854,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -134225970 +1: Setting the LD random seed to -33567489 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -107483,9 +107877,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.170 0.085 199.8 +1: Time: 0.002 0.001 192.1 1: (ns/day) (hour/ns) -1: Performance: 41.700 0.576 +1: Performance: 3263.848 0.007 1: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -107503,10 +107897,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.168 0.084 199.9 +1: Time: 0.002 0.001 192.0 1: (ns/day) (hour/ns) -1: Performance: 42.173 0.569 -1: [ OK ] GmxApiTest.RunnerReinitialize (467 ms) +1: Performance: 3245.320 0.007 +1: [ OK ] GmxApiTest.RunnerReinitialize (284 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -107538,7 +107932,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2143223702 +1: Setting the LD random seed to -1073810505 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -107561,9 +107955,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.042 0.021 199.4 +1: Time: 0.001 0.001 187.2 1: (ns/day) (hour/ns) -1: Performance: 23.799 1.008 +1: Performance: 824.608 0.029 1: trr version: GMX_trn_file (double precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) @@ -107602,11 +107996,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.042 0.021 199.6 +1: Time: 0.001 0.001 192.4 1: (ns/day) (hour/ns) -1: Performance: 23.804 1.008 +1: Performance: 863.157 0.028 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (447 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (281 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -107640,7 +108034,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to 1610456791 +1: Setting the LD random seed to -1346371849 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -107662,13 +108056,13 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 20 % of the run time was spent in pair search, +1: NOTE: 12 % of the run time was spent in pair search, 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.063 0.032 199.6 +1: Time: 0.001 0.001 188.5 1: (ns/day) (hour/ns) -1: Performance: 26.543 0.904 +1: Performance: 1184.386 0.020 1: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.062 to 1 @@ -107685,14 +108079,11 @@ 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: -1: NOTE: 22 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.028 0.014 199.3 +1: Time: 0.001 0.001 181.3 1: (ns/day) (hour/ns) -1: Performance: 23.885 1.005 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (529 ms) +1: Performance: 576.610 0.042 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (290 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -107711,7 +108102,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -110135970 +1: Setting the LD random seed to -1618542858 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -107730,17 +108121,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (307 ms) +1: [ OK ] GmxApiTest.SystemConstruction (270 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (2511 ms total) +1: [----------] 9 tests from GmxApiTest (1715 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (2523 ms total) +1: [==========] 9 tests from 1 test suite ran. (1732 ms total) 1: [ PASSED ] 9 tests. - 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 2.55 sec + 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 1.77 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -107768,7 +108159,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -306520202 +2: Setting the LD random seed to -141377569 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -107787,7 +108178,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (294 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (252 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -107806,7 +108197,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -2099595 +2: Setting the LD random seed to -404750721 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -107825,13 +108216,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (323 ms) -2: [----------] 2 tests from GmxApiTest (617 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (251 ms) +2: [----------] 2 tests from GmxApiTest (504 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (626 ms total) +2: [==========] 2 tests from 1 test suite ran. (512 ms total) 2: [ PASSED ] 2 tests. - 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.64 sec + 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.53 sec test 3 Start 3: NbLibListedForcesTests @@ -107856,8 +108247,8 @@ 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (13 ms) -3: [----------] 8 tests from NBlibTest (14 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (29 ms) +3: [----------] 8 tests from NBlibTest (30 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -107914,8 +108305,8 @@ 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (45 ms) -3: [----------] 1 test from LinearChainDataFixture (45 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) +3: [----------] 1 test from LinearChainDataFixture (0 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -107995,9 +108386,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (61 ms total) +3: [==========] 44 tests from 22 test suites ran. (33 ms total) 3: [ PASSED ] 44 tests. - 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.09 sec + 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.06 sec test 4 Start 4: NbLibSamplesTestArgon @@ -108008,7 +108399,7 @@ 4: final forces on particle 0: x -0.412988 y -1.098243 z -0.113189 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/87 Test #4: NbLibSamplesTestArgon ..................... Passed 0.03 sec + 4/87 Test #4: NbLibSamplesTestArgon ..................... Passed 0.02 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -108017,7 +108408,7 @@ 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358372 y 5.325207 z -80.600064 - 5/87 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.08 sec + 5/87 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.02 sec test 6 Start 6: NbLibUtilTests @@ -108070,7 +108461,7 @@ 6: [----------] Global test environment tear-down 6: [==========] 16 tests from 2 test suites ran. (0 ms total) 6: [ PASSED ] 16 tests. - 6/87 Test #6: NbLibUtilTests ............................ Passed 0.03 sec + 6/87 Test #6: NbLibUtilTests ............................ Passed 0.02 sec test 7 Start 7: NbLibSetupTests @@ -108081,7 +108472,7 @@ 7: [----------] Global test environment set-up. 7: [----------] 41 tests from NBlibTest 7: [ RUN ] NBlibTest.CubicBoxCannotHaveNaN -7: [ OK ] NBlibTest.CubicBoxCannotHaveNaN (4 ms) +7: [ OK ] NBlibTest.CubicBoxCannotHaveNaN (0 ms) 7: [ RUN ] NBlibTest.CubicBoxCannotHaveInf 7: [ OK ] NBlibTest.CubicBoxCannotHaveInf (0 ms) 7: [ RUN ] NBlibTest.RectangularBoxCannotHaveNaN @@ -108164,7 +108555,7 @@ 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -7: [----------] 41 tests from NBlibTest (5 ms total) +7: [----------] 41 tests from NBlibTest (3 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -108205,9 +108596,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (6 ms total) +7: [==========] 57 tests from 3 test suites ran. (3 ms total) 7: [ PASSED ] 57 tests. - 7/87 Test #7: NbLibSetupTests ........................... Passed 0.06 sec + 7/87 Test #7: NbLibSetupTests ........................... Passed 0.04 sec test 8 Start 8: NbLibTprTests @@ -108250,7 +108641,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (19 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (11 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -108294,7 +108685,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (24 ms) +8: [ OK ] TprReaderTest.Spc2Reads (7 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -108328,7 +108719,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (17 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -108362,13 +108753,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (10 ms) -8: [----------] 4 tests from TprReaderTest (72 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (8 ms) +8: [----------] 4 tests from TprReaderTest (34 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (101 ms total) +8: [==========] 4 tests from 1 test suite ran. (51 ms total) 8: [ PASSED ] 4 tests. - 8/87 Test #8: NbLibTprTests ............................. Passed 0.14 sec + 8/87 Test #8: NbLibTprTests ............................. Passed 0.07 sec test 9 Start 9: NbLibIntegrationTests @@ -108379,7 +108770,7 @@ 9: [----------] Global test environment set-up. 9: [----------] 20 tests from NBlibTest 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute -9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (4 ms) +9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (1 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect @@ -108418,12 +108809,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (7 ms total) +9: [----------] 20 tests from NBlibTest (8 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (7 ms total) +9: [==========] 20 tests from 1 test suite ran. (8 ms total) 9: [ PASSED ] 20 tests. - 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.05 sec + 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.03 sec test 10 Start 10: NbLibIntegratorTests @@ -108440,7 +108831,7 @@ 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/87 Test #10: NbLibIntegratorTests ...................... Passed 0.03 sec +10/87 Test #10: NbLibIntegratorTests ...................... Passed 0.02 sec test 11 Start 11: TestUtilsUnitTests @@ -108467,10 +108858,10 @@ 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingInput -11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (12 ms) +11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (13 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) 11: 11: [----------] 34 tests from ReferenceDataTest 11: [ RUN ] ReferenceDataTest.HandlesSimpleData @@ -108541,7 +108932,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 34 tests from ReferenceDataTest (2 ms total) +11: [----------] 34 tests from ReferenceDataTest (6 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -108580,12 +108971,12 @@ 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) -11: [----------] 4 tests from XvgTests (0 ms total) +11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 59 tests from 5 test suites ran. (16 ms total) +11: [==========] 59 tests from 5 test suites ran. (11 ms total) 11: [ PASSED ] 59 tests. -11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.05 sec +11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.03 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -108596,13 +108987,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (10 ms) -12: [----------] 1 test from MpiSelfTest (10 ms total) +12: [ OK ] MpiSelfTest.Runs (1 ms) +12: [----------] 1 test from MpiSelfTest (1 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (10 ms total) +12: [==========] 1 test from 1 test suite ran. (1 ms total) 12: [ PASSED ] 1 test. -12/87 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.03 sec +12/87 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.02 sec test 13 Start 13: UtilityUnitTests @@ -109295,10 +109686,10 @@ 13: [ RUN ] LoggerTest.LogsToMultipleStreams 13: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleFiles -13: [ OK ] LoggerTest.LogsToMultipleFiles (1 ms) +13: [ OK ] LoggerTest.LogsToMultipleFiles (9 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (1 ms total) +13: [----------] 7 tests from LoggerTest (9 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -109598,7 +109989,7 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 400 tests from 62 test suites ran. (5 ms total) +13: [==========] 400 tests from 62 test suites ran. (14 ms total) 13: [ PASSED ] 400 tests. 13: 13: YOU HAVE 1 DISABLED TEST @@ -109614,15 +110005,15 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (21 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (7 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (30 ms total) +14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (30 ms total) +14: [==========] 2 tests from 1 test suite ran. (1 ms total) 14: [ PASSED ] 2 tests. -14/87 Test #14: UtilityMpiUnitTests ....................... Passed 0.07 sec +14/87 Test #14: UtilityMpiUnitTests ....................... Passed 0.02 sec test 15 Start 15: GmxlibTests @@ -109633,7 +110024,7 @@ 15: [----------] Global test environment set-up. 15: [----------] 72 tests from NBInteraction/NonbondedFepTest 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 @@ -109711,11 +110102,11 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/41 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/41 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/41 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/42 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/42 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/43 @@ -109776,7 +110167,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (6 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (13 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -109794,9 +110185,9 @@ 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (7 ms total) +15: [==========] 78 tests from 2 test suites ran. (14 ms total) 15: [ PASSED ] 78 tests. -15/87 Test #15: GmxlibTests ............................... Passed 0.03 sec +15/87 Test #15: GmxlibTests ............................... Passed 0.05 sec test 16 Start 16: MdlibUnitTest @@ -109955,15 +110346,15 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (10 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms) -16: [----------] 14 tests from WithParameters/ConstraintsTest (18 ms total) +16: [----------] 14 tests from WithParameters/ConstraintsTest (12 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (9 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) @@ -109977,7 +110368,7 @@ 16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (9 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) @@ -109986,14 +110377,14 @@ 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (30 ms total) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (13 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -110138,9 +110529,9 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -110152,14 +110543,14 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (9 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (20 ms total) +16: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -110907,7 +111298,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (9 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 @@ -111008,7 +111399,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (13 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (3 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -111574,7 +111965,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (5 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -111857,7 +112248,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (12 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (4 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -111889,9 +112280,9 @@ 16: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 999 tests from 25 test suites ran. (125 ms total) +16: [==========] 999 tests from 25 test suites ran. (70 ms total) 16: [ PASSED ] 999 tests. -16/87 Test #16: MdlibUnitTest ............................. Passed 0.30 sec +16/87 Test #16: MdlibUnitTest ............................. Passed 0.16 sec test 17 Start 17: AwhTest @@ -111911,27 +112302,27 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (0 ms) -17: [----------] 1 test from BiasTest (0 ms total) +17: [ OK ] BiasTest.DetectsCovering (1 ms) +17: [----------] 1 test from BiasTest (1 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood -17: [ OK ] biasGridTest.neighborhood (5 ms) -17: [----------] 1 test from biasGridTest (5 ms total) +17: [ OK ] biasGridTest.neighborhood (2 ms) +17: [----------] 1 test from biasGridTest (2 ms total) 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (171 ms) +17: [ OK ] BiasSharingTest.SharingWorks (12 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (108 ms) -17: [----------] 2 tests from BiasSharingTest (280 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (6 ms) +17: [----------] 2 tests from BiasSharingTest (18 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (4 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (1 ms total) +17: [----------] 2 tests from BiasFepLambdaStateTest (4 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -111950,7 +112341,7 @@ 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (3 ms total) +17: [----------] 8 tests from WithParameters/BiasTest (7 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -111966,28 +112357,28 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (11 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (8 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (7 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (11 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (6 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (31 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (6 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (29 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (13 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (16 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (15 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (18 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (339 ms total) +17: [==========] 27 tests from 10 test suites ran. (85 ms total) 17: [ PASSED ] 27 tests. -17/87 Test #17: AwhTest ................................... Passed 0.43 sec +17/87 Test #17: AwhTest ................................... Passed 0.11 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -112035,19 +112426,19 @@ 18: [ RUN ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive 18: [ OK ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive (0 ms) 18: [ RUN ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup -18: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (1 ms) +18: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 18: [ RUN ] DensityFittingOptionsTest.InternalsToKvt 18: [ OK ] DensityFittingOptionsTest.InternalsToKvt (0 ms) 18: [ RUN ] DensityFittingOptionsTest.KvtToInternal 18: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 18: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 18: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) -18: [----------] 8 tests from DensityFittingOptionsTest (2 ms total) +18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 18 tests from 4 test suites ran. (3 ms total) +18: [==========] 18 tests from 4 test suites ran. (1 ms total) 18: [ PASSED ] 18 tests. -18/87 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.02 sec +18/87 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -112092,7 +112483,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -19: Setting the LD random seed to -2108954 +19: Setting the LD random seed to -84152329 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -112103,7 +112494,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (7 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (5 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -112128,7 +112519,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -19: Setting the LD random seed to -151040002 +19: Setting the LD random seed to -1611532549 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -112139,7 +112530,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (4 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -112164,7 +112555,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -19: Setting the LD random seed to 519560117 +19: Setting the LD random seed to 2138929069 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -112175,7 +112566,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (4 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -112200,7 +112591,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -19: Setting the LD random seed to -1073741961 +19: Setting the LD random seed to -1142981793 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -112220,7 +112611,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (20 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (12 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -112256,7 +112647,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -19: Setting the LD random seed to 1878761463 +19: Setting the LD random seed to -537120609 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -112278,7 +112669,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (8 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (11 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -112302,7 +112693,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -19: Setting the LD random seed to -657604742 +19: Setting the LD random seed to -1074201092 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -112314,8 +112705,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (43 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (42 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -112349,9 +112740,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (45 ms total) +19: [==========] 21 tests from 5 test suites ran. (43 ms total) 19: [ PASSED ] 21 tests. -19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.07 sec +19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.06 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -112385,7 +112776,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -20: Setting the LD random seed to -939657249 +20: Setting the LD random seed to -48309249 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -112421,7 +112812,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -20: Setting the LD random seed to 394132927 +20: Setting the LD random seed to -1074203281 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -112432,7 +112823,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (10 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (6 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -112457,7 +112848,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -20: Setting the LD random seed to -1309200132 +20: Setting the LD random seed to -620758019 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -112468,7 +112859,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (4 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -112493,7 +112884,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -20: Setting the LD random seed to -140955738 +20: Setting the LD random seed to -310379527 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -112504,8 +112895,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (11 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (29 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (4 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (19 ms total) 20: 20: [----------] 1 test from ColvarsTest 20: [ RUN ] ColvarsTest.ForceProviderLackingInputThrows @@ -112545,7 +112936,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -20: Setting the LD random seed to -148385027 +20: Setting the LD random seed to -545424022 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -112557,7 +112948,7 @@ 20: 20: This run will generate roughly 0 Mb of data 20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (3 ms) -20: [----------] 5 tests from ColvarsOptionsTest (3 ms total) +20: [----------] 5 tests from ColvarsOptionsTest (4 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -112586,7 +112977,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -20: Setting the LD random seed to -278625 +20: Setting the LD random seed to -1212257025 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -112622,7 +113013,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -20: Setting the LD random seed to -787501 +20: Setting the LD random seed to -1778589290 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -112633,7 +113024,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (2 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -112658,7 +113049,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -20: Setting the LD random seed to -12724753 +20: Setting the LD random seed to -16793892 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -112669,7 +113060,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (52 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (16 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -112694,7 +113085,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -20: Setting the LD random seed to 2147462623 +20: Setting the LD random seed to -84412513 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -112714,13 +113105,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (56 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (116 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (27 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (52 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 15 tests from 4 test suites ran. (149 ms total) +20: [==========] 15 tests from 4 test suites ran. (75 ms total) 20: [ PASSED ] 15 tests. -20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.17 sec +20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.09 sec test 21 Start 21: AppliedForcesUnitTest @@ -112741,7 +113132,7 @@ 21: [----------] Global test environment tear-down 21: [==========] 3 tests from 1 test suite ran. (0 ms total) 21: [ PASSED ] 3 tests. -21/87 Test #21: AppliedForcesUnitTest ..................... Passed 0.04 sec +21/87 Test #21: AppliedForcesUnitTest ..................... Passed 0.02 sec test 22 Start 22: ListedForcesTest @@ -112799,7 +113190,7 @@ 22: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/23 22: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -22: [----------] 24 tests from Bond/ListedForcesTest (2 ms total) +22: [----------] 24 tests from Bond/ListedForcesTest (5 ms total) 22: 22: [----------] 33 tests from Angle/ListedForcesTest 22: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -112839,7 +113230,7 @@ 22: [ RUN ] Angle/ListedForcesTest.Ifunc/17 22: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/18 -22: [ OK ] Angle/ListedForcesTest.Ifunc/18 (8 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/19 22: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/20 @@ -112868,7 +113259,7 @@ 22: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/32 22: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -22: [----------] 33 tests from Angle/ListedForcesTest (11 ms total) +22: [----------] 33 tests from Angle/ListedForcesTest (6 ms total) 22: 22: [----------] 18 tests from Dihedral/ListedForcesTest 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -112907,7 +113298,7 @@ 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Dihedral/ListedForcesTest (1 ms total) +22: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) 22: 22: [----------] 12 tests from Polarize/ListedForcesTest 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -112934,7 +113325,7 @@ 22: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 22: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total) +22: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) 22: 22: [----------] 18 tests from Restraints/ListedForcesTest 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -112973,7 +113364,7 @@ 22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 22: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) +22: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 22: 22: [----------] 3 tests from BondZeroLength/ListedForcesTest 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -113018,7 +113409,7 @@ 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) 22: 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -113039,10 +113430,10 @@ 22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) +22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 132 tests from 9 test suites ran. (23 ms total) +22: [==========] 132 tests from 9 test suites ran. (26 ms total) 22: [ PASSED ] 132 tests. 22/87 Test #22: ListedForcesTest .......................... Passed 0.06 sec test 23 @@ -113098,13 +113489,13 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (5 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (8 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (6 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (7 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (5 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (6 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB @@ -113134,13 +113525,13 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (5 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (6 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (5 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (5 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB @@ -113148,11 +113539,11 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (5 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (5 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB @@ -113168,25 +113559,25 @@ 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom @@ -113202,7 +113593,7 @@ 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone @@ -113210,10 +113601,10 @@ 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) -23: [----------] 60 tests from NbnxmKernelTest (157 ms total) +23: [----------] 60 tests from NbnxmKernelTest (153 ms total) 23: 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 23: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -113223,9 +113614,9 @@ 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 80 tests from 3 test suites ran. (157 ms total) +23: [==========] 80 tests from 3 test suites ran. (154 ms total) 23: [ PASSED ] 80 tests. -23/87 Test #23: NbnxmTests ................................ Passed 0.20 sec +23/87 Test #23: NbnxmTests ................................ Passed 0.18 sec test 24 Start 24: CommandLineUnitTests @@ -113236,12 +113627,12 @@ 24: [----------] Global test environment set-up. 24: [----------] 3 tests from CommandLineHelpModuleTest 24: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (2 ms) +24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) 24: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 24: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 24: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -24: [----------] 3 tests from CommandLineHelpModuleTest (3 ms total) +24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) +24: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total) 24: 24: [----------] 7 tests from CommandLineHelpWriterTest 24: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -113258,7 +113649,7 @@ 24: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 24: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -24: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) +24: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 24: 24: [----------] 6 tests from CommandLineModuleManagerTest 24: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -113302,7 +113693,7 @@ 24: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 24: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 24: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) -24: [----------] 13 tests from CommandLineParserTest (0 ms total) +24: [----------] 13 tests from CommandLineParserTest (1 ms total) 24: 24: [----------] 6 tests from CommandLineProgramContextTest 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -113374,12 +113765,12 @@ 24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 24: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 24: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -24: [----------] 22 tests from ParseCommonArgsTest (1 ms total) +24: [----------] 22 tests from ParseCommonArgsTest (2 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 60 tests from 7 test suites ran. (6 ms total) +24: [==========] 60 tests from 7 test suites ran. (9 ms total) 24: [ PASSED ] 60 tests. -24/87 Test #24: CommandLineUnitTests ...................... Passed 0.02 sec +24/87 Test #24: CommandLineUnitTests ...................... Passed 0.03 sec test 25 Start 25: DomDecTests @@ -113415,7 +113806,7 @@ 25: [----------] Global test environment tear-down 25: [==========] 9 tests from 2 test suites ran. (0 ms total) 25: [ PASSED ] 9 tests. -25/87 Test #25: DomDecTests ............................... Passed 0.03 sec +25/87 Test #25: DomDecTests ............................... Passed 0.02 sec test 26 Start 26: DomDecMpiTests @@ -113426,19 +113817,19 @@ 26: [----------] Global test environment set-up. 26: [----------] 4 tests from HaloExchangeTest 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (44 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (1 ms) 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (35 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (20 ms) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (19 ms) -26: [----------] 4 tests from HaloExchangeTest (120 ms total) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) +26: [----------] 4 tests from HaloExchangeTest (2 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 4 tests from 1 test suite ran. (120 ms total) +26: [==========] 4 tests from 1 test suite ran. (2 ms total) 26: [ PASSED ] 4 tests. -26/87 Test #26: DomDecMpiTests ............................ Passed 0.15 sec +26/87 Test #26: DomDecMpiTests ............................ Passed 0.04 sec test 27 Start 27: EwaldUnitTests @@ -113476,13 +113867,13 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -113494,11 +113885,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -113512,11 +113903,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -113534,7 +113925,7 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -113548,11 +113939,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -113562,7 +113953,7 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (4 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline @@ -113588,7 +113979,7 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread @@ -113604,7 +113995,7 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline @@ -113658,7 +114049,7 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline @@ -113676,10 +114067,10 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) -27: [----------] 108 tests from Pme_SplineAndSpreadTest (108 ms total) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [----------] 108 tests from Pme_SplineAndSpreadTest (102 ms total) 27: 27: [----------] 64 tests from Pme_SolveTest 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -113938,7 +114329,7 @@ 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from Pme_SolveTest (9 ms total) +27: [----------] 64 tests from Pme_SolveTest (8 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114069,7 +114460,7 @@ 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) +27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (2 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -114606,7 +114997,7 @@ 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -27: [----------] 72 tests from Pme_GatherTest (9 ms total) +27: [----------] 72 tests from Pme_GatherTest (8 ms total) 27: 27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -114619,7 +115010,7 @@ 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) +27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) 27: 27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 @@ -114635,11 +115026,11 @@ 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (2 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (2 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (2 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 @@ -114651,7 +115042,7 @@ 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 @@ -114669,11 +115060,11 @@ 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (2 ms) -27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (39 ms total) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) +27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (37 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 407 tests from 9 test suites ran. (183 ms total) +27: [==========] 407 tests from 9 test suites ran. (173 ms total) 27: [ PASSED ] 311 tests. 27: [ SKIPPED ] 96 tests, listed below: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114772,7 +115163,7 @@ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -27/87 Test #27: EwaldUnitTests ............................ Passed 0.24 sec +27/87 Test #27: EwaldUnitTests ............................ Passed 0.22 sec test 28 Start 28: FFTUnitTests @@ -114783,15 +115174,15 @@ 28: [----------] Global test environment set-up. 28: [----------] 2 tests from ManyFFTTest 28: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (10 ms) +28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (5 ms) 28: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (2 ms) -28: [----------] 2 tests from ManyFFTTest (13 ms total) +28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (6 ms) +28: [----------] 2 tests from ManyFFTTest (12 ms total) 28: 28: [----------] 1 test from FFTTest 28: [ RUN ] FFTTest.Real2DLength18_15Test -28: [ OK ] FFTTest.Real2DLength18_15Test (9 ms) -28: [----------] 1 test from FFTTest (9 ms total) +28: [ OK ] FFTTest.Real2DLength18_15Test (2 ms) +28: [----------] 1 test from FFTTest (2 ms total) 28: 28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -114801,9 +115192,9 @@ 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -114811,22 +115202,22 @@ 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (9 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (3 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (2 ms) -28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (13 ms total) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (4 ms) +28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (12 ms total) 28: 28: [----------] 2 tests from Works/ParameterizedFFTTest3D 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) -28: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) +28: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 15 tests from 4 test suites ran. (37 ms total) +28: [==========] 15 tests from 4 test suites ran. (30 ms total) 28: [ PASSED ] 15 tests. -28/87 Test #28: FFTUnitTests .............................. Passed 0.11 sec +28/87 Test #28: FFTUnitTests .............................. Passed 0.07 sec test 29 Start 29: GpuUtilsUnitTests @@ -114991,10 +115382,10 @@ 29: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 29: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 29: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment -29: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (4 ms) +29: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 29: [ RUN ] AllocatorTest/0.Move 29: [ OK ] AllocatorTest/0.Move (0 ms) -29: [----------] 4 tests from AllocatorTest/0 (4 ms total) +29: [----------] 4 tests from AllocatorTest/0 (0 ms total) 29: 29: [----------] 4 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 29: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment @@ -115030,9 +115421,9 @@ 29: [----------] 4 tests from AllocatorTest/3 (0 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 64 tests from 22 test suites ran. (4 ms total) +29: [==========] 64 tests from 22 test suites ran. (1 ms total) 29: [ PASSED ] 64 tests. -29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.05 sec +29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.03 sec test 30 Start 30: HardwareUnitTests @@ -115048,14 +115439,14 @@ 30: 30: [----------] 4 tests from HardwareTopologyTest 30: [ RUN ] HardwareTopologyTest.Execute -30: [ OK ] HardwareTopologyTest.Execute (16 ms) +30: [ OK ] HardwareTopologyTest.Execute (15 ms) 30: [ RUN ] HardwareTopologyTest.HwlocExecute -30: [ OK ] HardwareTopologyTest.HwlocExecute (8 ms) +30: [ OK ] HardwareTopologyTest.HwlocExecute (15 ms) 30: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (16 ms) +30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (14 ms) 30: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (24 ms) -30: [----------] 4 tests from HardwareTopologyTest (67 ms total) +30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (11 ms) +30: [----------] 4 tests from HardwareTopologyTest (57 ms total) 30: 30: [----------] 1 test from DevicesManagerTest 30: [ RUN ] DevicesManagerTest.Serialization @@ -115064,7 +115455,7 @@ 30: 30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -115073,11 +115464,11 @@ 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (4 ms total) 30: 30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -115086,7 +115477,7 @@ 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) +30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total) 30: 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 @@ -115097,8 +115488,8 @@ 30: 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 30: 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 @@ -115107,13 +115498,13 @@ 30: 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 30: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) +30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 21 tests from 9 test suites ran. (77 ms total) +30: [==========] 21 tests from 9 test suites ran. (73 ms total) 30: [ PASSED ] 21 tests. -30/87 Test #30: HardwareUnitTests ......................... Passed 0.11 sec +30/87 Test #30: HardwareUnitTests ......................... Passed 0.09 sec test 31 Start 31: MathUnitTests @@ -115212,18 +115603,18 @@ 31: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 31: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (20 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (18 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (13 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (18 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationCorrect 31: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 31: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -31: [----------] 14 tests from DensitySimilarityTest (34 ms total) +31: [----------] 14 tests from DensitySimilarityTest (40 ms total) 31: 31: [----------] 6 tests from StructureSimilarityTest 31: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -115845,9 +116236,9 @@ 31: [----------] 40 tests from RVecTest (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 304 tests from 38 test suites ran. (38 ms total) +31: [==========] 304 tests from 38 test suites ran. (43 ms total) 31: [ PASSED ] 304 tests. -31/87 Test #31: MathUnitTests ............................. Passed 0.06 sec +31/87 Test #31: MathUnitTests ............................. Passed 0.07 sec test 32 Start 32: MdrunUtilityUnitTests @@ -115896,7 +116287,7 @@ 32: NOTE: Affinity setting failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (2 ms) +32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads @@ -115904,10 +116295,10 @@ 32: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 32: NOTE: Affinity setting for 1/2 threads failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -32: [----------] 17 tests from ThreadAffinityTest (4 ms total) +32: [----------] 17 tests from ThreadAffinityTest (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 2 test suites ran. (5 ms total) +32: [==========] 21 tests from 2 test suites ran. (2 ms total) 32: [ PASSED ] 21 tests. 32/87 Test #32: MdrunUtilityUnitTests ..................... Passed 0.02 sec test 33 @@ -115920,40 +116311,40 @@ 33: [----------] Global test environment set-up. 33: [----------] 6 tests from ThreadAffinityMultiRankTest 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (129 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (2 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (87 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (2 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (43 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (32 ms) +33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (55 ms) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (131 ms) -33: [----------] 6 tests from ThreadAffinityMultiRankTest (481 ms total) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) +33: [----------] 6 tests from ThreadAffinityMultiRankTest (8 ms total) 33: 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (63 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (29 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (90 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (2 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (67 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (67 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (83 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (43 ms) -33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (448 ms total) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (1 ms) +33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (10 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 13 tests from 2 test suites ran. (929 ms total) +33: [==========] 13 tests from 2 test suites ran. (19 ms total) 33: [ PASSED ] 13 tests. -33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.94 sec +33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.04 sec test 34 Start 34: MDSpanTests @@ -116083,10 +116474,10 @@ 35: 35: [----------] 2 tests from CheckpointDataTest 35: [ RUN ] CheckpointDataTest.SingleDataTest -35: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) +35: [ OK ] CheckpointDataTest.SingleDataTest (1 ms) 35: [ RUN ] CheckpointDataTest.MultiDataTest -35: [ OK ] CheckpointDataTest.MultiDataTest (6 ms) -35: [----------] 2 tests from CheckpointDataTest (7 ms total) +35: [ OK ] CheckpointDataTest.MultiDataTest (7 ms) +35: [----------] 2 tests from CheckpointDataTest (9 ms total) 35: 35: [----------] 7 tests from ForceBuffers 35: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -116239,7 +116630,7 @@ 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 35: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) +35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) 35: 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 35: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -116275,9 +116666,9 @@ 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 97 tests from 7 test suites ran. (8 ms total) +35: [==========] 97 tests from 7 test suites ran. (11 ms total) 35: [ PASSED ] 97 tests. -35/87 Test #35: MdtypesUnitTest ........................... Passed 0.03 sec +35/87 Test #35: MdtypesUnitTest ........................... Passed 0.04 sec test 36 Start 36: OnlineHelpUnitTests @@ -116340,10 +116731,10 @@ 36: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsTitles 36: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -36: [----------] 11 tests from HelpWriterContextTest (0 ms total) +36: [----------] 11 tests from HelpWriterContextTest (1 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 4 test suites ran. (1 ms total) +36: [==========] 22 tests from 4 test suites ran. (2 ms total) 36: [ PASSED ] 22 tests. 36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.02 sec test 37 @@ -116628,12 +117019,12 @@ 37: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 37: [ RUN ] TreeValueSupportTest.SupportsEnumOption 37: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -37: [----------] 7 tests from TreeValueSupportTest (0 ms total) +37: [----------] 7 tests from TreeValueSupportTest (1 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 111 tests from 18 test suites ran. (2 ms total) +37: [==========] 111 tests from 18 test suites ran. (6 ms total) 37: [ PASSED ] 111 tests. -37/87 Test #37: OptionsUnitTests .......................... Passed 0.04 sec +37/87 Test #37: OptionsUnitTests .......................... Passed 0.03 sec test 38 Start 38: PbcutilUnitTest @@ -116729,10 +117120,10 @@ 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (2 ms total) +38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (9 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 37 tests from 5 test suites ran. (3 ms total) +38: [==========] 37 tests from 5 test suites ran. (10 ms total) 38: [ PASSED ] 37 tests. 38/87 Test #38: PbcutilUnitTest ........................... Passed 0.03 sec test 39 @@ -116862,7 +117253,7 @@ 39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 44 tests from 10 test suites ran. (9 ms total) +39: [==========] 44 tests from 10 test suites ran. (3 ms total) 39: [ PASSED ] 44 tests. 39/87 Test #39: RandomUnitTests ........................... Passed 0.03 sec test 40 @@ -116881,7 +117272,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 1 test from 1 test suite ran. (0 ms total) 40: [ PASSED ] 1 test. -40/87 Test #40: RestraintTests ............................ Passed 0.03 sec +40/87 Test #40: RestraintTests ............................ Passed 0.01 sec test 41 Start 41: TableUnitTests @@ -116892,26 +117283,26 @@ 41: [----------] Global test environment set-up. 41: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 41: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -41: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +41: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 41: [ RUN ] SplineTableTest/0.Sinc 41: [ OK ] SplineTableTest/0.Sinc (0 ms) 41: [ RUN ] SplineTableTest/0.LJ12 -41: [ OK ] SplineTableTest/0.LJ12 (9 ms) +41: [ OK ] SplineTableTest/0.LJ12 (15 ms) 41: [ RUN ] SplineTableTest/0.PmeCorrection -41: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) +41: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 41: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 41: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 41: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/0.TwoFunctions -41: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) +41: [ OK ] SplineTableTest/0.TwoFunctions (21 ms) 41: [ RUN ] SplineTableTest/0.ThreeFunctions -41: [ OK ] SplineTableTest/0.ThreeFunctions (15 ms) +41: [ OK ] SplineTableTest/0.ThreeFunctions (17 ms) 41: [ RUN ] SplineTableTest/0.Simd -41: [ OK ] SplineTableTest/0.Simd (2 ms) +41: [ OK ] SplineTableTest/0.Simd (3 ms) 41: [ RUN ] SplineTableTest/0.SimdTwoFunctions -41: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) -41: [----------] 10 tests from SplineTableTest/0 (52 ms total) +41: [ OK ] SplineTableTest/0.SimdTwoFunctions (13 ms) +41: [----------] 10 tests from SplineTableTest/0 (76 ms total) 41: 41: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 41: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -116919,7 +117310,7 @@ 41: [ RUN ] SplineTableTest/1.Sinc 41: [ OK ] SplineTableTest/1.Sinc (0 ms) 41: [ RUN ] SplineTableTest/1.LJ12 -41: [ OK ] SplineTableTest/1.LJ12 (14 ms) +41: [ OK ] SplineTableTest/1.LJ12 (16 ms) 41: [ RUN ] SplineTableTest/1.PmeCorrection 41: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 41: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput @@ -116927,19 +117318,19 @@ 41: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/1.TwoFunctions -41: [ OK ] SplineTableTest/1.TwoFunctions (29 ms) +41: [ OK ] SplineTableTest/1.TwoFunctions (28 ms) 41: [ RUN ] SplineTableTest/1.ThreeFunctions -41: [ OK ] SplineTableTest/1.ThreeFunctions (45 ms) +41: [ OK ] SplineTableTest/1.ThreeFunctions (30 ms) 41: [ RUN ] SplineTableTest/1.Simd -41: [ OK ] SplineTableTest/1.Simd (9 ms) +41: [ OK ] SplineTableTest/1.Simd (5 ms) 41: [ RUN ] SplineTableTest/1.SimdTwoFunctions -41: [ OK ] SplineTableTest/1.SimdTwoFunctions (38 ms) -41: [----------] 10 tests from SplineTableTest/1 (145 ms total) +41: [ OK ] SplineTableTest/1.SimdTwoFunctions (22 ms) +41: [----------] 10 tests from SplineTableTest/1 (106 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 20 tests from 2 test suites ran. (198 ms total) +41: [==========] 20 tests from 2 test suites ran. (183 ms total) 41: [ PASSED ] 20 tests. -41/87 Test #41: TableUnitTests ............................ Passed 0.22 sec +41/87 Test #41: TableUnitTests ............................ Passed 0.20 sec test 42 Start 42: TaskAssignmentUnitTests @@ -116963,7 +117354,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 3 tests from 2 test suites ran. (0 ms total) 42: [ PASSED ] 3 tests. -42/87 Test #42: TaskAssignmentUnitTests ................... Passed 0.01 sec +42/87 Test #42: TaskAssignmentUnitTests ................... Passed 0.02 sec test 43 Start 43: GmxTimingTests @@ -116982,13 +117373,13 @@ 43: [ RUN ] TimingTest.SubElementNoCountingWorks 43: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 43: [ RUN ] TimingTest.RunWallCycle -43: [ OK ] TimingTest.RunWallCycle (3 ms) +43: [ OK ] TimingTest.RunWallCycle (1 ms) 43: [ RUN ] TimingTest.RunWallCycleSub 43: [ OK ] TimingTest.RunWallCycleSub (0 ms) -43: [----------] 6 tests from TimingTest (3 ms total) +43: [----------] 6 tests from TimingTest (1 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 6 tests from 1 test suite ran. (3 ms total) +43: [==========] 6 tests from 1 test suite ran. (1 ms total) 43: [ PASSED ] 6 tests. 43/87 Test #43: GmxTimingTests ............................ Passed 0.02 sec test 44 @@ -117044,7 +117435,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) +44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (3 ms) 44: [ RUN ] IndexTest.WriteIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -117068,8 +117459,8 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -44: [----------] 3 tests from IndexTest (6 ms total) +44: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) +44: [----------] 3 tests from IndexTest (8 ms total) 44: 44: [----------] 4 tests from MtopTest 44: [ RUN ] MtopTest.RangeBasedLoop @@ -117097,7 +117488,7 @@ 44: [ RUN ] StringTableTest.CanAccessWithBracket 44: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 44: [ RUN ] StringTableTest.ThrowsOutOfRange -44: [ OK ] StringTableTest.ThrowsOutOfRange (3 ms) +44: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) 44: [ RUN ] StringTableTest.StringCompareIsCorrect 44: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) 44: [ RUN ] StringTableTest.AddTwoDistinctEntries @@ -117116,7 +117507,7 @@ 44: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 44: [ RUN ] StringTableTest.CanCopyToLegacyTable 44: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -44: [----------] 13 tests from StringTableTest (4 ms total) +44: [----------] 13 tests from StringTableTest (1 ms total) 44: 44: [----------] 6 tests from LegacySymtabTest 44: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -117316,7 +117707,7 @@ 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 (1 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 @@ -117363,10 +117754,10 @@ 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (6 ms total) +44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (8 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 153 tests from 10 test suites ran. (17 ms total) +44: [==========] 153 tests from 10 test suites ran. (19 ms total) 44: [ PASSED ] 153 tests. 44: 44: YOU HAVE 1 DISABLED TEST @@ -117791,29 +118182,29 @@ 46: [ RUN ] SimdMathTest.maskzInvsqrt 46: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 46: [ RUN ] SimdMathTest.invsqrtPair -46: [ OK ] SimdMathTest.invsqrtPair (0 ms) +46: [ OK ] SimdMathTest.invsqrtPair (1 ms) 46: [ RUN ] SimdMathTest.sqrt -46: [ OK ] SimdMathTest.sqrt (0 ms) +46: [ OK ] SimdMathTest.sqrt (2 ms) 46: [ RUN ] SimdMathTest.sqrtUnsafe 46: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 46: [ RUN ] SimdMathTest.inv -46: [ OK ] SimdMathTest.inv (0 ms) +46: [ OK ] SimdMathTest.inv (2 ms) 46: [ RUN ] SimdMathTest.maskzInv 46: [ OK ] SimdMathTest.maskzInv (0 ms) 46: [ RUN ] SimdMathTest.cbrt -46: [ OK ] SimdMathTest.cbrt (0 ms) +46: [ OK ] SimdMathTest.cbrt (1 ms) 46: [ RUN ] SimdMathTest.invcbrt -46: [ OK ] SimdMathTest.invcbrt (2 ms) +46: [ OK ] SimdMathTest.invcbrt (3 ms) 46: [ RUN ] SimdMathTest.log2 -46: [ OK ] SimdMathTest.log2 (0 ms) +46: [ OK ] SimdMathTest.log2 (1 ms) 46: [ RUN ] SimdMathTest.log -46: [ OK ] SimdMathTest.log (0 ms) +46: [ OK ] SimdMathTest.log (1 ms) 46: [ RUN ] SimdMathTest.exp2 -46: [ OK ] SimdMathTest.exp2 (0 ms) +46: [ OK ] SimdMathTest.exp2 (2 ms) 46: [ RUN ] SimdMathTest.exp2Unsafe 46: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 46: [ RUN ] SimdMathTest.exp -46: [ OK ] SimdMathTest.exp (1 ms) +46: [ OK ] SimdMathTest.exp (2 ms) 46: [ RUN ] SimdMathTest.expUnsafe 46: [ OK ] SimdMathTest.expUnsafe (0 ms) 46: [ RUN ] SimdMathTest.pow @@ -117821,13 +118212,13 @@ 46: [ RUN ] SimdMathTest.powUnsafe 46: [ OK ] SimdMathTest.powUnsafe (0 ms) 46: [ RUN ] SimdMathTest.erf -46: [ OK ] SimdMathTest.erf (0 ms) +46: [ OK ] SimdMathTest.erf (1 ms) 46: [ RUN ] SimdMathTest.erfc 46: [ OK ] SimdMathTest.erfc (0 ms) 46: [ RUN ] SimdMathTest.sin -46: [ OK ] SimdMathTest.sin (0 ms) +46: [ OK ] SimdMathTest.sin (1 ms) 46: [ RUN ] SimdMathTest.cos -46: [ OK ] SimdMathTest.cos (0 ms) +46: [ OK ] SimdMathTest.cos (1 ms) 46: [ RUN ] SimdMathTest.tan 46: [ OK ] SimdMathTest.tan (1 ms) 46: [ RUN ] SimdMathTest.asin @@ -117839,7 +118230,7 @@ 46: [ RUN ] SimdMathTest.atan2 46: [ OK ] SimdMathTest.atan2 (0 ms) 46: [ RUN ] SimdMathTest.pmeForceCorrection -46: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) +46: [ OK ] SimdMathTest.pmeForceCorrection (1 ms) 46: [ RUN ] SimdMathTest.pmePotentialCorrection 46: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 46: [ RUN ] SimdMathTest.invsqrtSingleAccuracy @@ -117851,21 +118242,21 @@ 46: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.invSingleAccuracy -46: [ OK ] SimdMathTest.invSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.cbrtSingleAccuracy 46: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -46: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.invcbrtSingleAccuracy (2 ms) 46: [ RUN ] SimdMathTest.log2SingleAccuracy 46: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.logSingleAccuracy 46: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.exp2SingleAccuracy -46: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 46: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.expSingleAccuracy -46: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.powSingleAccuracy @@ -117881,7 +118272,7 @@ 46: [ RUN ] SimdMathTest.cosSingleAccuracy 46: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.tanSingleAccuracy -46: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.asinSingleAccuracy 46: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.acosSingleAccuracy @@ -117894,7 +118285,7 @@ 46: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 46: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -46: [----------] 56 tests from SimdMathTest (26 ms total) +46: [----------] 56 tests from SimdMathTest (55 ms total) 46: 46: [----------] 1 test from EmptyArrayRefTest 46: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -117967,9 +118358,9 @@ 46: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 247 tests from 19 test suites ran. (26 ms total) +46: [==========] 247 tests from 19 test suites ran. (56 ms total) 46: [ PASSED ] 247 tests. -46/87 Test #46: SimdUnitTests ............................. Passed 0.05 sec +46/87 Test #46: SimdUnitTests ............................. Passed 0.08 sec test 47 Start 47: CompatibilityHelpersTests @@ -118017,7 +118408,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 9 tests from 6 test suites ran. (0 ms total) 47: [ PASSED ] 9 tests. -47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.01 sec +47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.02 sec test 48 Start 48: GmxAnaTest @@ -118054,7 +118445,7 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithAll (440 ms) +48: [ OK ] GmxChiTest.gmxchiWorksWithAll (421 ms) 48: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 48: Analyzing from residue 2 to residue 6 48: 5 residues with dihedrals found @@ -118069,8 +118460,8 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (207 ms) -48: [----------] 2 tests from GmxChiTest (719 ms total) +48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (203 ms) +48: [----------] 2 tests from GmxChiTest (694 ms total) 48: 48: [----------] 10 tests from MindistTest 48: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -118204,7 +118595,7 @@ 48: Select a group: trr version: GMX_trn_file (single precision) 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -118335,7 +118726,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -118358,7 +118749,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -118382,12 +118773,12 @@ 48: 48: Selected 0: 'System' 48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (11 ms total) +48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (10 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 29 tests from 4 test suites ran. (741 ms total) +48: [==========] 29 tests from 4 test suites ran. (714 ms total) 48: [ PASSED ] 29 tests. -48/87 Test #48: GmxAnaTest ................................ Passed 0.76 sec +48/87 Test #48: GmxAnaTest ................................ Passed 0.73 sec test 49 Start 49: GmxPreprocessTests @@ -118398,7 +118789,7 @@ 49: [----------] Global test environment set-up. 49: [----------] 4 tests from GenconfTest 49: [ RUN ] GenconfTest.nbox_Works -49: [ OK ] GenconfTest.nbox_Works (2 ms) +49: [ OK ] GenconfTest.nbox_Works (1 ms) 49: [ RUN ] GenconfTest.nbox_norenumber_Works 49: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 49: [ RUN ] GenconfTest.nbox_dist_Works @@ -118417,7 +118808,7 @@ 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 49: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -49: [----------] 4 tests from GenconfTest (4 ms total) +49: [----------] 4 tests from GenconfTest (3 ms total) 49: 49: [----------] 2 tests from GenionTest 49: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -118467,7 +118858,7 @@ 49: Replacing solvent molecule 155 (atom 465) with CL 49: Replacing solvent molecule 99 (atom 297) with CL 49: -49: Setting the LD random seed to -100892705 +49: Setting the LD random seed to 959971285 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -118485,7 +118876,7 @@ 49: Will try to add 4 NA ions and 4 CL ions. 49: Select a continuous group of solvent molecules 49: Selected 1: 'Water' -49: [ OK ] GenionTest.HighConcentrationIonPlacement (285 ms) +49: [ OK ] GenionTest.HighConcentrationIonPlacement (295 ms) 49: [ RUN ] GenionTest.NoIonPlacement 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -118517,7 +118908,7 @@ 49: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 49: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 49: No ions to add, will just copy input configuration. -49: Setting the LD random seed to 2139061236 +49: Setting the LD random seed to 2059188085 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -118532,8 +118923,8 @@ 49: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GenionTest.NoIonPlacement (285 ms) -49: [----------] 2 tests from GenionTest (570 ms total) +49: [ OK ] GenionTest.NoIonPlacement (249 ms) +49: [----------] 2 tests from GenionTest (545 ms total) 49: 49: [----------] 1 test from GenRestrTest 49: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -118551,8 +118942,8 @@ 49: Group 9 ( SideChain-H) has 35 elements 49: Select a group: Select group to position restrain 49: Selected 3: 'C-alpha' -49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms) -49: [----------] 1 test from GenRestrTest (0 ms total) +49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) +49: [----------] 1 test from GenRestrTest (1 ms total) 49: 49: [----------] 9 tests from PreprocessingAtomTypesTest 49: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -118621,7 +119012,7 @@ 49: 49: There were 2 NOTEs 49: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -49: Setting the LD random seed to -1107308291 +49: Setting the LD random seed to -1080098817 49: 49: Generated 10 of the 10 non-bonded parameter combinations 49: @@ -118629,7 +119020,7 @@ 49: 49: Excluding 0 bonded neighbours molecule type 'A' 49: -49: Setting gen_seed to -1019348739 +49: Setting gen_seed to -68720130 49: 49: Velocities were taken from a Maxwell distribution at 300 K 49: Analysing residue names: @@ -118679,7 +119070,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 49: 49: Output configuration contains 8 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (0 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 49: Initialising inter-atomic distances... 49: @@ -118849,9 +119240,9 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (5 ms) +49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) 49: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (8 ms) +49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (9 ms) 49: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: @@ -118860,16 +119251,16 @@ 49: 49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 49: [ RUN ] GetIrTest.RejectsValueWithoutKey -49: [ OK ] GetIrTest.RejectsValueWithoutKey (20 ms) +49: [ OK ] GetIrTest.RejectsValueWithoutKey (10 ms) 49: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (12 ms) +49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (10 ms) 49: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) +49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (2 ms) 49: [ RUN ] GetIrTest.AcceptsEmptyLines 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: @@ -118978,7 +119369,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (9 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: @@ -118987,23 +119378,23 @@ 49: 49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 49: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (4 ms) +49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (5 ms) 49: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (4 ms) 49: [ RUN ] GetIrTest.RejectsImplicitSolventYes -49: [ OK ] GetIrTest.RejectsImplicitSolventYes (15 ms) +49: [ OK ] GetIrTest.RejectsImplicitSolventYes (10 ms) 49: [ RUN ] GetIrTest.AcceptsMimic 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsMimic (1 ms) +49: [ OK ] GetIrTest.AcceptsMimic (4 ms) 49: [ RUN ] GetIrTest.AcceptsTransformationCoord 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -119017,7 +119408,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) +49: [ OK ] GetIrTest.AcceptsTransformationCoord (4 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -119028,7 +119419,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) +49: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (3 ms) 49: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -119040,7 +119431,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) +49: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (4 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -119052,7 +119443,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) +49: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (3 ms) 49: [ RUN ] GetIrTest.MissingTransformationCoordExpression 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -119064,15 +119455,15 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) +49: [ OK ] GetIrTest.MissingTransformationCoordExpression (4 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (3 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (3 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (3 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (3 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -119082,7 +119473,7 @@ 49: potentials. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -119091,7 +119482,7 @@ 49: after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -119100,7 +119491,7 @@ 49: after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -119109,7 +119500,7 @@ 49: simulation after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -119118,12 +119509,12 @@ 49: simulation after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -49: [----------] 35 tests from GetIrTest (115 ms total) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (2 ms) +49: [----------] 35 tests from GetIrTest (130 ms total) 49: 49: [----------] 6 tests from SolvateTest 49: [ RUN ] SolvateTest.cs_box_Works @@ -119165,7 +119556,7 @@ 49: Density : 1056.36 (g/l) 49: Number of solvent molecules: 47 49: -49: [ OK ] SolvateTest.cs_box_Works (2 ms) +49: [ OK ] SolvateTest.cs_box_Works (4 ms) 49: [ RUN ] SolvateTest.cs_cp_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -119207,7 +119598,7 @@ 49: Density : 974.777 (g/l) 49: Number of solvent molecules: 886 49: -49: [ OK ] SolvateTest.cs_cp_Works (12 ms) +49: [ OK ] SolvateTest.cs_cp_Works (18 ms) 49: [ RUN ] SolvateTest.cs_cp_p_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -119251,7 +119642,7 @@ 49: 49: Processing topology 49: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -49: [ OK ] SolvateTest.cs_cp_p_Works (12 ms) +49: [ OK ] SolvateTest.cs_cp_p_Works (14 ms) 49: [ RUN ] SolvateTest.shell_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -119294,7 +119685,7 @@ 49: Density : 279.3 (g/l) 49: Number of solvent molecules: 252 49: -49: [ OK ] SolvateTest.shell_Works (15 ms) +49: [ OK ] SolvateTest.shell_Works (8 ms) 49: [ RUN ] SolvateTest.update_Topology_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -119340,7 +119731,7 @@ 49: Processing topology 49: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 49: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -49: [ OK ] SolvateTest.update_Topology_Works (56 ms) +49: [ OK ] SolvateTest.update_Topology_Works (48 ms) 49: [ RUN ] SolvateTest.cs_pdb_big_box_Works 49: Reading solvent configuration 49: @@ -119381,7 +119772,7 @@ 49: Number of solvent molecules: 221 49: 49: [ OK ] SolvateTest.cs_pdb_big_box_Works (4 ms) -49: [----------] 6 tests from SolvateTest (104 ms total) +49: [----------] 6 tests from SolvateTest (98 ms total) 49: 49: [----------] 1 test from TopDirTests 49: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -119424,9 +119815,9 @@ 49: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 93 tests from 12 test suites ran. (811 ms total) +49: [==========] 93 tests from 12 test suites ran. (795 ms total) 49: [ PASSED ] 93 tests. -49/87 Test #49: GmxPreprocessTests ........................ Passed 0.83 sec +49/87 Test #49: GmxPreprocessTests ........................ Passed 0.82 sec test 50 Start 50: Pdb2gmx1Test @@ -119515,7 +119906,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119598,7 +119989,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119677,7 +120068,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119841,7 +120232,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119924,7 +120315,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120010,7 +120401,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120092,7 +120483,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120176,7 +120567,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120262,7 +120653,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120342,7 +120733,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120425,7 +120816,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120504,7 +120895,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120585,7 +120976,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120668,7 +121059,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120751,7 +121142,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120837,7 +121228,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120919,7 +121310,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121003,7 +121394,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121089,7 +121480,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (98 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121169,7 +121560,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121252,7 +121643,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121331,7 +121722,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121412,7 +121803,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121495,7 +121886,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121746,7 +122137,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121916,13 +122307,13 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) -50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (772 ms total) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (798 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 30 tests from 1 test suite ran. (773 ms total) +50: [==========] 30 tests from 1 test suite ran. (798 ms total) 50: [ PASSED ] 30 tests. -50/87 Test #50: Pdb2gmx1Test .............................. Passed 0.79 sec +50/87 Test #50: Pdb2gmx1Test .............................. Passed 0.82 sec test 51 Start 51: Pdb2gmx2Test @@ -122581,7 +122972,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -122798,7 +123189,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123017,7 +123408,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123236,7 +123627,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123458,7 +123849,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123676,7 +124067,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123896,7 +124287,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124118,7 +124509,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124334,7 +124725,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124553,7 +124944,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124768,7 +125159,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124985,7 +125376,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125204,7 +125595,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125645,7 +126036,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (33 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125863,7 +126254,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126083,7 +126474,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (31 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126305,8 +126696,8 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) -51: [----------] 20 tests from G43a1/Pdb2gmxTest (584 ms total) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +51: [----------] 20 tests from G43a1/Pdb2gmxTest (490 ms total) 51: 51: [----------] 20 tests from G53a6/Pdb2gmxTest 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -126534,7 +126925,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (53 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -126763,7 +127154,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (50 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -126988,7 +127379,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -127215,7 +127606,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -127444,7 +127835,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128133,7 +128524,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128363,7 +128754,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128595,7 +128986,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129275,7 +129666,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129502,7 +129893,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129960,7 +130351,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130192,7 +130583,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130420,7 +130811,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130650,7 +131041,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130882,13 +131273,13 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) -51: [----------] 20 tests from G53a6/Pdb2gmxTest (619 ms total) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) +51: [----------] 20 tests from G53a6/Pdb2gmxTest (525 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 40 tests from 2 test suites ran. (1203 ms total) +51: [==========] 40 tests from 2 test suites ran. (1016 ms total) 51: [ PASSED ] 40 tests. -51/87 Test #51: Pdb2gmx2Test .............................. Passed 1.22 sec +51/87 Test #51: Pdb2gmx2Test .............................. Passed 1.03 sec test 52 Start 52: Pdb2gmx3Test @@ -130988,7 +131379,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (54 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -131082,7 +131473,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -131172,7 +131563,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -131264,7 +131655,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -131358,7 +131749,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -131452,7 +131843,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (31 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -131549,7 +131940,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -131642,7 +132033,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -131737,7 +132128,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -131834,8 +132225,8 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (65 ms) -52: [----------] 10 tests from Amber/Pdb2gmxTest (339 ms total) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) +52: [----------] 10 tests from Amber/Pdb2gmxTest (342 ms total) 52: 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest 52: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -131913,8 +132304,8 @@ 52: The Amber99sb-ildn force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (12 ms) -52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (12 ms total) +52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (10 ms) +52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (10 ms total) 52: 52: [----------] 12 tests from Charmm/Pdb2gmxTest 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -132014,7 +132405,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -132115,7 +132506,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -132212,7 +132603,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -132311,7 +132702,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -132412,7 +132803,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -132499,7 +132890,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (9 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -132600,7 +132991,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -132704,7 +133095,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -132804,7 +133195,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -132906,7 +133297,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -133010,7 +133401,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -133100,8 +133491,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms) -52: [----------] 12 tests from Charmm/Pdb2gmxTest (312 ms total) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) +52: [----------] 12 tests from Charmm/Pdb2gmxTest (288 ms total) 52: 52: [----------] 8 tests from ChainSep/Pdb2gmxTest 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -133215,7 +133606,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (29 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (19 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -133409,7 +133800,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (19 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (17 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -133521,7 +133912,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -133715,7 +134106,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -133833,7 +134224,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -134071,7 +134462,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -134177,7 +134568,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -134328,8 +134719,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) -52: [----------] 8 tests from ChainSep/Pdb2gmxTest (172 ms total) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms) +52: [----------] 8 tests from ChainSep/Pdb2gmxTest (149 ms total) 52: 52: [----------] 4 tests from ChainChanges/Pdb2gmxTest 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -134473,7 +134864,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -134615,7 +135006,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -134757,7 +135148,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (21 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -134899,8 +135290,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (21 ms) -52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (69 ms total) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) +52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (49 ms total) 52: 52: [----------] 4 tests from Cyclic/Pdb2gmxTest 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -135157,7 +135548,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (226 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (183 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -135244,7 +135635,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (67 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (46 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -135424,7 +135815,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (360 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (287 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -135511,13 +135902,13 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (54 ms) -52: [----------] 4 tests from Cyclic/Pdb2gmxTest (708 ms total) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (45 ms) +52: [----------] 4 tests from Cyclic/Pdb2gmxTest (562 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 39 tests from 6 test suites ran. (1615 ms total) +52: [==========] 39 tests from 6 test suites ran. (1402 ms total) 52: [ PASSED ] 39 tests. -52/87 Test #52: Pdb2gmx3Test .............................. Passed 1.63 sec +52/87 Test #52: Pdb2gmx3Test .............................. Passed 1.43 sec test 53 Start 53: CorrelationsTest @@ -135528,49 +135919,49 @@ 53: [----------] Global test environment set-up. 53: [----------] 10 tests from AutocorrTest 53: [ RUN ] AutocorrTest.EacNormal -53: [ OK ] AutocorrTest.EacNormal (22 ms) +53: [ OK ] AutocorrTest.EacNormal (7 ms) 53: [ RUN ] AutocorrTest.EacNoNormalize -53: [ OK ] AutocorrTest.EacNoNormalize (24 ms) +53: [ OK ] AutocorrTest.EacNoNormalize (5 ms) 53: [ RUN ] AutocorrTest.EacCos -53: [ OK ] AutocorrTest.EacCos (27 ms) +53: [ OK ] AutocorrTest.EacCos (10 ms) 53: [ RUN ] AutocorrTest.EacVector -53: [ OK ] AutocorrTest.EacVector (34 ms) +53: [ OK ] AutocorrTest.EacVector (14 ms) 53: [ RUN ] AutocorrTest.EacRcross 53: [ OK ] AutocorrTest.EacRcross (0 ms) 53: [ RUN ] AutocorrTest.EacP0 -53: [ OK ] AutocorrTest.EacP0 (31 ms) +53: [ OK ] AutocorrTest.EacP0 (14 ms) 53: [ RUN ] AutocorrTest.EacP1 -53: [ OK ] AutocorrTest.EacP1 (34 ms) +53: [ OK ] AutocorrTest.EacP1 (15 ms) 53: [ RUN ] AutocorrTest.EacP2 -53: [ OK ] AutocorrTest.EacP2 (97 ms) +53: [ OK ] AutocorrTest.EacP2 (31 ms) 53: [ RUN ] AutocorrTest.EacP3 -53: [ OK ] AutocorrTest.EacP3 (1 ms) +53: [ OK ] AutocorrTest.EacP3 (4 ms) 53: [ RUN ] AutocorrTest.EacP4 -53: [ OK ] AutocorrTest.EacP4 (40 ms) -53: [----------] 10 tests from AutocorrTest (315 ms total) +53: [ OK ] AutocorrTest.EacP4 (17 ms) +53: [----------] 10 tests from AutocorrTest (123 ms total) 53: 53: [----------] 10 tests from ExpfitTest 53: [ RUN ] ExpfitTest.EffnEXP1 53: [ OK ] ExpfitTest.EffnEXP1 (0 ms) 53: [ RUN ] ExpfitTest.EffnEXP2 -53: [ OK ] ExpfitTest.EffnEXP2 (0 ms) +53: [ OK ] ExpfitTest.EffnEXP2 (1 ms) 53: [ RUN ] ExpfitTest.EffnEXPEXP -53: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +53: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 53: [ RUN ] ExpfitTest.EffnEXP5 -53: [ OK ] ExpfitTest.EffnEXP5 (1 ms) +53: [ OK ] ExpfitTest.EffnEXP5 (5 ms) 53: [ RUN ] ExpfitTest.EffnEXP7 -53: [ OK ] ExpfitTest.EffnEXP7 (2 ms) +53: [ OK ] ExpfitTest.EffnEXP7 (4 ms) 53: [ RUN ] ExpfitTest.EffnEXP9 -53: [ OK ] ExpfitTest.EffnEXP9 (5 ms) +53: [ OK ] ExpfitTest.EffnEXP9 (15 ms) 53: [ RUN ] ExpfitTest.EffnERF -53: [ OK ] ExpfitTest.EffnERF (0 ms) +53: [ OK ] ExpfitTest.EffnERF (2 ms) 53: [ RUN ] ExpfitTest.EffnERREST -53: [ OK ] ExpfitTest.EffnERREST (1 ms) +53: [ OK ] ExpfitTest.EffnERREST (2 ms) 53: [ RUN ] ExpfitTest.EffnVAC -53: [ OK ] ExpfitTest.EffnVAC (3 ms) +53: [ OK ] ExpfitTest.EffnVAC (6 ms) 53: [ RUN ] ExpfitTest.EffnPRES -53: [ OK ] ExpfitTest.EffnPRES (6 ms) -53: [----------] 10 tests from ExpfitTest (23 ms total) +53: [ OK ] ExpfitTest.EffnPRES (11 ms) +53: [----------] 10 tests from ExpfitTest (52 ms total) 53: 53: [----------] 1 test from ManyAutocorrelationTest 53: [ RUN ] ManyAutocorrelationTest.Empty @@ -135578,9 +135969,9 @@ 53: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 21 tests from 3 test suites ran. (341 ms total) +53: [==========] 21 tests from 3 test suites ran. (181 ms total) 53: [ PASSED ] 21 tests. -53/87 Test #53: CorrelationsTest .......................... Passed 0.37 sec +53/87 Test #53: CorrelationsTest .......................... Passed 0.20 sec test 54 Start 54: AnalysisDataUnitTests @@ -135615,7 +136006,7 @@ 54: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/0 (3 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -135634,7 +136025,7 @@ 54: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/1 (3 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 54: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -135653,7 +136044,7 @@ 54: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/2 (4 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -135671,8 +136062,8 @@ 54: [ RUN ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData 54: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks -54: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (4 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/3 (5 ms total) +54: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) +54: [----------] 8 tests from AnalysisDataCommonTest/3 (4 ms total) 54: 54: [----------] 4 tests from AnalysisArrayDataTest 54: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -135683,7 +136074,7 @@ 54: [ OK ] AnalysisArrayDataTest.CanSetXAxis (0 ms) 54: [ RUN ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount 54: [ OK ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount (0 ms) -54: [----------] 4 tests from AnalysisArrayDataTest (0 ms total) +54: [----------] 4 tests from AnalysisArrayDataTest (1 ms total) 54: 54: [----------] 6 tests from AverageModuleTest 54: [ RUN ] AverageModuleTest.BasicTest @@ -135698,14 +136089,14 @@ 54: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 54: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 54: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -54: [----------] 6 tests from AverageModuleTest (1 ms total) +54: [----------] 6 tests from AverageModuleTest (4 ms total) 54: 54: [----------] 2 tests from FrameAverageModuleTest 54: [ RUN ] FrameAverageModuleTest.BasicTest 54: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 54: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 2 tests from FrameAverageModuleTest (0 ms total) +54: [----------] 2 tests from FrameAverageModuleTest (1 ms total) 54: 54: [----------] 7 tests from AnalysisHistogramSettingsTest 54: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -135726,28 +136117,28 @@ 54: 54: [----------] 2 tests from SimpleHistogramModuleTest 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly -54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) +54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (1 ms) 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -54: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) +54: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total) 54: 54: [----------] 3 tests from WeightedHistogramModuleTest 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly 54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll -54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) +54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) 54: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -54: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) +54: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms) +54: [----------] 3 tests from WeightedHistogramModuleTest (3 ms total) 54: 54: [----------] 3 tests from BinAverageModuleTest 54: [ RUN ] BinAverageModuleTest.ComputesCorrectly -54: [ OK ] BinAverageModuleTest.ComputesCorrectly (0 ms) +54: [ OK ] BinAverageModuleTest.ComputesCorrectly (1 ms) 54: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll 54: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 54: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 54: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from BinAverageModuleTest (0 ms total) +54: [----------] 3 tests from BinAverageModuleTest (2 ms total) 54: 54: [----------] 4 tests from AbstractAverageHistogramTest 54: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -135758,7 +136149,7 @@ 54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -54: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +54: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total) 54: 54: [----------] 3 tests from LifetimeModuleTest 54: [ RUN ] LifetimeModuleTest.BasicTest @@ -135767,12 +136158,12 @@ 54: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 54: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 54: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from LifetimeModuleTest (0 ms total) +54: [----------] 3 tests from LifetimeModuleTest (1 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 69 tests from 14 test suites ran. (17 ms total) +54: [==========] 69 tests from 14 test suites ran. (37 ms total) 54: [ PASSED ] 69 tests. -54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.04 sec +54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.06 sec test 55 Start 55: CoordinateIOTests @@ -135793,8 +136184,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (14 ms) -55: [----------] 1 test from OutputSelectorDeathTest (14 ms total) +55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (4 ms) +55: [----------] 1 test from OutputSelectorDeathTest (4 ms total) 55: 55: [----------] 5 tests from TrajectoryFrameWriterTest 55: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -135808,7 +136199,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (2 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -135820,7 +136211,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (0 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -135832,7 +136223,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (0 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -135854,10 +136245,10 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (1 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (3 ms) 55: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 55: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -55: [----------] 5 tests from TrajectoryFrameWriterTest (4 ms total) +55: [----------] 5 tests from TrajectoryFrameWriterTest (9 ms total) 55: 55: [----------] 5 tests from OutputAdapterContainer 55: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -135906,7 +136297,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.RemovesExistingAtoms (0 ms) +55: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) 55: [ RUN ] SetAtomsTest.AddsNewAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -135918,7 +136309,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.AddsNewAtoms (0 ms) +55: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) 55: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -135930,7 +136321,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (5 ms) +55: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) 55: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -135942,7 +136333,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (0 ms) +55: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms) 55: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -135954,8 +136345,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (0 ms) -55: [----------] 5 tests from SetAtomsTest (8 ms total) +55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (2 ms) +55: [----------] 5 tests from SetAtomsTest (9 ms total) 55: 55: [----------] 2 tests from SetBothTimeTest 55: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -135988,7 +136379,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (0 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (2 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136000,7 +136391,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (5 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136012,7 +136403,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (0 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (2 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136024,7 +136415,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (0 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136036,7 +136427,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (0 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136048,8 +136439,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms) -55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (9 ms total) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) +55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (11 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -136063,7 +136454,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (0 ms) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136075,7 +136466,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (0 ms) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136087,8 +136478,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms) -55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (2 ms total) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) +55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (5 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -136121,7 +136512,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (6 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (3 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136143,7 +136534,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (1 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136165,7 +136556,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (6 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136187,8 +136578,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (1 ms) -55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (16 ms total) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) +55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (13 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -136202,7 +136593,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (5 ms) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136214,7 +136605,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (0 ms) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136226,8 +136617,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (0 ms) -55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (6 ms total) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) +55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (4 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -136250,7 +136641,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (0 ms) +55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136262,8 +136653,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (5 ms) -55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (5 ms total) +55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) +55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -136288,7 +136679,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (0 ms) +55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136300,8 +136691,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (0 ms) -55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (1 ms total) +55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) +55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -136326,7 +136717,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (0 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136350,7 +136741,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (0 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136362,13 +136753,13 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms) -55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (3 ms total) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) +55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 67 tests from 20 test suites ran. (75 ms total) +55: [==========] 67 tests from 20 test suites ran. (71 ms total) 55: [ PASSED ] 67 tests. -55/87 Test #55: CoordinateIOTests ......................... Passed 0.10 sec +55/87 Test #55: CoordinateIOTests ......................... Passed 0.09 sec test 56 Start 56: TrajectoryAnalysisUnitTests @@ -136403,7 +136794,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) +56: [ OK ] AngleModuleTest.ComputesDihedrals (2 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 56: Analyzed topology coordinates 56: @@ -136470,7 +136861,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) 56: [ RUN ] AngleModuleTest.ComputesMultipleAngles 56: Analyzed topology coordinates 56: @@ -136522,8 +136913,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (3 ms) -56: [----------] 11 tests from AngleModuleTest (18 ms total) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms) +56: [----------] 11 tests from AngleModuleTest (21 ms total) 56: 56: [----------] 5 tests from ClustsizeTest 56: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -136534,7 +136925,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 2, cmax: 4, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (0 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 56: [ RUN ] ClustsizeTest.NoMolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 56: There is one group in the index @@ -136543,7 +136934,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 1, cmax: 6, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (0 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 56: [ RUN ] ClustsizeTest.MolDefaultCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -136552,7 +136943,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (0 ms) +56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) 56: [ RUN ] ClustsizeTest.MolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -136561,7 +136952,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 1, cmax: 6, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (0 ms) +56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) 56: [ RUN ] ClustsizeTest.MolCSize 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -136570,8 +136961,8 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -56: [----------] 5 tests from ClustsizeTest (4 ms total) +56: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) +56: [----------] 5 tests from ClustsizeTest (8 ms total) 56: 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -136590,7 +136981,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (0 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 56: Reading frames from gro file 'Test system', 8 atoms. 56: Reading frame 0 time 0.000 @@ -136606,7 +136997,7 @@ 56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) +56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) 56: 56: [----------] 4 tests from ConvertTrjModuleTest 56: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -136614,20 +137005,20 @@ 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) +56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) 56: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (5 ms) +56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (6 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (0 ms) +56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -136635,7 +137026,7 @@ 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -56: [----------] 4 tests from ConvertTrjModuleTest (12 ms total) +56: [----------] 4 tests from ConvertTrjModuleTest (16 ms total) 56: 56: [----------] 6 tests from DistanceModuleTest 56: [ RUN ] DistanceModuleTest.ComputesDistances @@ -136654,7 +137045,7 @@ 56: Number of samples: 5 56: Average distance: 1.43246 nm 56: Standard deviation: 0.96700 nm -56: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) +56: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) 56: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 56: Analyzed topology coordinates 56: @@ -136675,7 +137066,7 @@ 56: Number of samples: 4 56: Average distance: 1.81066 nm 56: Standard deviation: 0.79289 nm -56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 56: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -136692,7 +137083,7 @@ 56: Number of samples: 3 56: Average distance: 1.72076 nm 56: Standard deviation: 1.24839 nm -56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) +56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 56: Analyzed topology coordinates 56: @@ -136709,7 +137100,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (4 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 56: Analyzed topology coordinates 56: @@ -136726,7 +137117,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (4 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 56: Analyzed topology coordinates 56: @@ -136743,8 +137134,8 @@ 56: Number of samples: 10 56: Average distance: 1.82913 nm 56: Standard deviation: 0.78478 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -56: [----------] 6 tests from DistanceModuleTest (17 ms total) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms) +56: [----------] 6 tests from DistanceModuleTest (21 ms total) 56: 56: [----------] 2 tests from ExtractClusterModuleTest 56: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -136758,7 +137149,7 @@ 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -56: [----------] 2 tests from ExtractClusterModuleTest (2 ms total) +56: [----------] 2 tests from ExtractClusterModuleTest (3 ms total) 56: 56: [----------] 2 tests from FreeVolumeModuleTest 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -136824,7 +137215,7 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 56: Fractional free volume 0.194 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (43 ms) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (44 ms) 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -136949,7 +137340,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.roundingFail (0 ms) +56: [ OK ] MsdModuleTest.roundingFail (1 ms) 56: [ RUN ] MsdModuleTest.multipleGroupsWork 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -136989,7 +137380,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -136486977 +56: Setting the LD random seed to 1610555373 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -137016,7 +137407,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.multipleGroupsWork (16 ms) +56: [ OK ] MsdModuleTest.multipleGroupsWork (15 ms) 56: [ DISABLED ] MsdModuleTest.DISABLED_trestartLessThanDt 56: [ RUN ] MsdModuleTest.trestartGreaterThanDt 56: @@ -137055,7 +137446,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to 732823401 +56: Setting the LD random seed to 1537928966 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -137120,7 +137511,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -34416977 +56: Setting the LD random seed to -1149249537 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -137187,7 +137578,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -226759345 +56: Setting the LD random seed to -201479451 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -137254,7 +137645,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -251679015 +56: Setting the LD random seed to 1040153585 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -137324,7 +137715,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -402670691 +56: Setting the LD random seed to 2116943476 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -137472,7 +137863,7 @@ 56: using another file format for your input. 56: 56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -56: [----------] 9 tests from PairDistanceModuleTest (11 ms total) +56: [----------] 9 tests from PairDistanceModuleTest (12 ms total) 56: 56: [----------] 5 tests from RdfModuleTest 56: [ RUN ] RdfModuleTest.BasicTest @@ -137577,7 +137968,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.BasicTest (6 ms) +56: [ OK ] SasaModuleTest.BasicTest (5 ms) 56: [ RUN ] SasaModuleTest.HandlesSelectedResidues 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -137620,7 +138011,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesSelectedResidues (4 ms) +56: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) 56: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -137750,7 +138141,7 @@ 56: 56: Analyzed topology coordinates 56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) -56: [----------] 5 tests from SasaModuleTest (22 ms total) +56: [----------] 5 tests from SasaModuleTest (21 ms total) 56: 56: [----------] 8 tests from SelectModuleTest 56: [ RUN ] SelectModuleTest.BasicTest @@ -137867,7 +138258,7 @@ 56: using another file format for your input. 56: 56: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -56: [----------] 8 tests from SelectModuleTest (12 ms total) +56: [----------] 8 tests from SelectModuleTest (13 ms total) 56: 56: [----------] 10 tests from SurfaceAreaTest 56: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -137952,7 +138343,7 @@ 56: There were 4 NOTEs 56: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -56: Setting the LD random seed to -8442406 +56: Setting the LD random seed to 2013265919 56: 56: Generated 330891 of the 330891 non-bonded parameter combinations 56: @@ -137964,8 +138355,8 @@ 56: Analysing Protein... 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (302 ms) -56: [----------] 4 tests from TopologyInformation (304 ms total) +56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (270 ms) +56: [----------] 4 tests from TopologyInformation (273 ms total) 56: 56: [----------] 4 tests from TrajectoryModuleTest 56: [ RUN ] TrajectoryModuleTest.BasicTest @@ -137997,7 +138388,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.PlotsXOnly (3 ms) +56: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138028,7 +138419,7 @@ 56: using another file format for your input. 56: 56: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -56: [----------] 4 tests from TrajectoryModuleTest (7 ms total) +56: [----------] 4 tests from TrajectoryModuleTest (6 ms total) 56: 56: [----------] 5 tests from UnionFinderTest 56: [ RUN ] UnionFinderTest.WorksEmpty @@ -138081,7 +138472,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138114,7 +138505,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138147,7 +138538,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138180,7 +138571,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138213,7 +138604,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138246,7 +138637,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138279,7 +138670,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138312,7 +138703,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138345,7 +138736,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138378,7 +138769,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138411,7 +138802,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138444,7 +138835,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/12 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138477,7 +138868,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/13 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138510,7 +138901,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/14 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138543,7 +138934,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/15 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138576,7 +138967,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138609,7 +139000,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138642,7 +139033,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138675,7 +139066,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138708,7 +139099,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/20 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138741,7 +139132,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/21 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138774,7 +139165,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/22 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138807,7 +139198,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (44 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/23 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138840,7 +139231,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -138871,7 +139262,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -138902,7 +139293,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -138933,7 +139324,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -138964,7 +139355,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/28 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -138995,7 +139386,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (53 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/29 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139026,7 +139417,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (43 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/30 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139057,7 +139448,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/31 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139088,7 +139479,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (30 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139121,7 +139512,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139154,7 +139545,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139187,7 +139578,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139220,7 +139611,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/36 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139253,7 +139644,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/37 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139286,7 +139677,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/38 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139319,7 +139710,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/39 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139352,7 +139743,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/40 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -139383,7 +139774,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/41 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -139414,7 +139805,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/42 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -139445,7 +139836,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/43 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -139476,7 +139867,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/44 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -139507,7 +139898,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/45 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -139538,7 +139929,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/46 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -139569,7 +139960,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/47 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -139600,7 +139991,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/48 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -139631,7 +140022,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/49 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -139662,7 +140053,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/50 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -139693,7 +140084,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/51 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -139724,7 +140115,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/52 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -139755,7 +140146,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/53 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -139786,7 +140177,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/54 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -139817,7 +140208,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/55 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -139848,7 +140239,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139881,7 +140272,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139914,7 +140305,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139947,7 +140338,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139980,7 +140371,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140013,7 +140404,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140046,7 +140437,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140079,7 +140470,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140112,7 +140503,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140145,7 +140536,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140178,7 +140569,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140211,7 +140602,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140244,7 +140635,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140277,7 +140668,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140310,7 +140701,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140343,7 +140734,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140376,7 +140767,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/72 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -140407,7 +140798,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/73 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -140438,7 +140829,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/74 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -140469,7 +140860,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/75 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -140500,7 +140891,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/76 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -140531,7 +140922,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/77 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -140562,7 +140953,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/78 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -140593,7 +140984,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/79 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -140624,7 +141015,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/80 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140657,7 +141048,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/81 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140690,7 +141081,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/82 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140723,7 +141114,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/83 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140756,7 +141147,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/84 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140789,7 +141180,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/85 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140822,7 +141213,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/86 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140855,7 +141246,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/87 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140888,7 +141279,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/88 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140921,7 +141312,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/89 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140954,7 +141345,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/90 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140987,7 +141378,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/91 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141020,7 +141411,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/92 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141053,7 +141444,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/93 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141086,7 +141477,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/94 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141119,7 +141510,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/95 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141152,7 +141543,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/96 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141185,7 +141576,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/97 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141218,7 +141609,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/98 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141251,7 +141642,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/99 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141284,7 +141675,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/100 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141317,7 +141708,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/101 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141350,7 +141741,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/102 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141383,7 +141774,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/103 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141416,7 +141807,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/104 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141449,7 +141840,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/105 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141482,7 +141873,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/106 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141515,7 +141906,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/107 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141548,7 +141939,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/108 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141581,7 +141972,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/109 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141614,7 +142005,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/110 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141647,7 +142038,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/111 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141680,7 +142071,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141713,7 +142104,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/113 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141746,7 +142137,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/114 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141779,7 +142170,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/115 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141812,7 +142203,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/116 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141845,7 +142236,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/117 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141878,7 +142269,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/118 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141911,7 +142302,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/119 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141944,7 +142335,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/120 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141977,7 +142368,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/121 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142010,7 +142401,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/122 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142043,7 +142434,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (72 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/123 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142076,7 +142467,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (84 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142109,7 +142500,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (60 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (42 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/125 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142142,7 +142533,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (53 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (42 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/126 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142175,7 +142566,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/127 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142208,7 +142599,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (57 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/128 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142241,7 +142632,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/129 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142274,7 +142665,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/130 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142307,7 +142698,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/131 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142340,7 +142731,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/132 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142373,7 +142764,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/133 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142406,7 +142797,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/134 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142439,7 +142830,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/135 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142472,7 +142863,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/136 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142505,7 +142896,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/137 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142538,7 +142929,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/138 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142571,7 +142962,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/139 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142604,7 +142995,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/140 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142637,7 +143028,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/141 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142670,7 +143061,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/142 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142703,7 +143094,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/143 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142736,7 +143127,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/144 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142769,7 +143160,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/145 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142802,7 +143193,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/146 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142835,7 +143226,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/147 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142868,7 +143259,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/148 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142901,7 +143292,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/149 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142934,7 +143325,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/150 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142967,7 +143358,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143000,7 +143391,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143033,7 +143424,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/153 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143066,7 +143457,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/154 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143099,7 +143490,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/155 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143132,7 +143523,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/156 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143165,7 +143556,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/157 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143198,7 +143589,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/158 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143231,7 +143622,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/159 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143264,8 +143655,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (20 ms) -56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (3087 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (16 ms) +56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2225 ms total) 56: 56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -143298,7 +143689,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -143329,7 +143720,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (47 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -143360,7 +143751,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -143391,7 +143782,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -143422,7 +143813,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (43 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -143453,7 +143844,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -143484,7 +143875,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -143515,7 +143906,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -143546,7 +143937,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -143577,7 +143968,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -143608,7 +143999,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -143639,7 +144030,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -143670,7 +144061,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -143701,7 +144092,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -143732,7 +144123,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -143763,7 +144154,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -143794,7 +144185,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -143825,7 +144216,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -143856,7 +144247,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -143887,7 +144278,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -143918,7 +144309,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -143949,7 +144340,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -143980,7 +144371,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144011,8 +144402,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (10 ms) -56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (555 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (8 ms) +56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (421 ms total) 56: 56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 @@ -144047,7 +144438,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144080,7 +144471,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144113,7 +144504,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144146,7 +144537,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144179,7 +144570,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144212,7 +144603,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144245,7 +144636,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144278,7 +144669,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144311,7 +144702,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144344,7 +144735,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144377,7 +144768,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144410,7 +144801,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -144441,7 +144832,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -144472,7 +144863,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -144503,7 +144894,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -144534,7 +144925,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144567,7 +144958,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144600,7 +144991,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144633,7 +145024,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144666,7 +145057,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -144697,7 +145088,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -144728,7 +145119,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -144759,7 +145150,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -144790,7 +145181,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -144821,7 +145212,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -144852,7 +145243,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -144883,7 +145274,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -144914,7 +145305,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144947,7 +145338,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144980,7 +145371,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145013,7 +145404,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145046,7 +145437,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145079,7 +145470,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145112,7 +145503,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145145,7 +145536,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145178,7 +145569,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -145209,7 +145600,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -145240,7 +145631,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -145271,7 +145662,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -145302,7 +145693,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145335,7 +145726,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145368,7 +145759,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145401,7 +145792,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145434,7 +145825,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145467,7 +145858,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145500,7 +145891,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145533,7 +145924,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145566,7 +145957,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145599,7 +145990,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145632,7 +146023,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145665,7 +146056,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145698,7 +146089,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145731,7 +146122,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145764,7 +146155,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145797,7 +146188,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145830,7 +146221,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145863,7 +146254,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145896,7 +146287,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145929,7 +146320,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145962,7 +146353,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145995,7 +146386,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (49 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (42 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146028,7 +146419,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (51 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (42 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146061,7 +146452,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (50 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146094,7 +146485,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (51 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146127,7 +146518,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146160,7 +146551,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146193,7 +146584,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146226,7 +146617,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146259,7 +146650,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146292,7 +146683,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146325,7 +146716,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146358,7 +146749,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146391,7 +146782,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146424,7 +146815,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146457,7 +146848,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146490,7 +146881,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146523,7 +146914,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146556,7 +146947,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146589,7 +146980,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146622,8 +147013,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (20 ms) -56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1403 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (15 ms) +56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1108 ms total) 56: 56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -146656,7 +147047,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -146687,7 +147078,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -146718,7 +147109,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -146749,7 +147140,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -146780,7 +147171,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -146811,7 +147202,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -146842,7 +147233,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -146873,7 +147264,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -146904,7 +147295,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -146935,7 +147326,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -146966,7 +147357,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -146997,8 +147388,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (10 ms) -56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (266 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (8 ms) +56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (213 ms total) 56: 56: [----------] 3 tests from GyrateTests/GyrateModuleTest 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -147006,20 +147397,20 @@ 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (5 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (5 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (5 ms) -56: [----------] 3 tests from GyrateTests/GyrateModuleTest (16 ms total) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) +56: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total) 56: 56: [----------] 6 tests from HBondTests/HbondModuleTest 56: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -147028,21 +147419,21 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/0 (8 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/1 (9 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/2 (45 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/2 (39 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/3 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -147050,22 +147441,22 @@ 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 56: Merging hbonds with Acceptor and Donor swapped -56: [ OK ] HBondTests/HbondModuleTest.Works/3 (43 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/3 (40 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/4 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/4 (40 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/4 (37 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/5 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/5 (39 ms) -56: [----------] 6 tests from HBondTests/HbondModuleTest (207 ms total) +56: [ OK ] HBondTests/HbondModuleTest.Works/5 (36 ms) +56: [----------] 6 tests from HBondTests/HbondModuleTest (188 ms total) 56: 56: [----------] 4 tests from MoleculeTests/ScatteringModule 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -147090,7 +147481,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -147120,7 +147511,7 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (165 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (157 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -147143,7 +147534,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (6 ms) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -147173,16 +147564,16 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (39 ms) -56: [----------] 4 tests from MoleculeTests/ScatteringModule (219 ms total) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (37 ms) +56: [----------] 4 tests from MoleculeTests/ScatteringModule (207 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 385 tests from 24 test suites ran. (6424 ms total) +56: [==========] 385 tests from 24 test suites ran. (5029 ms total) 56: [ PASSED ] 385 tests. 56: 56: YOU HAVE 1 DISABLED TEST 56: -56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 6.45 sec +56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 5.05 sec test 57 Start 57: EnergyAnalysisUnitTests @@ -147208,7 +147599,7 @@ 57: 57: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg 57: [ OK ] DhdlTest.ExtractDhdl (4 ms) -57: [----------] 1 test from DhdlTest (4 ms total) +57: [----------] 1 test from DhdlTest (5 ms total) 57: 57: [----------] 1 test from OriresTest 57: [ RUN ] OriresTest.ExtractOrires @@ -147392,7 +147783,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosity (89 ms) +57: [ OK ] ViscosityTest.EinsteinViscosity (32 ms) 57: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 57: Opened /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -147416,13 +147807,13 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (56 ms) -57: [----------] 2 tests from ViscosityTest (146 ms total) +57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (13 ms) +57: [----------] 2 tests from ViscosityTest (45 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 11 tests from 5 test suites ran. (164 ms total) +57: [==========] 11 tests from 5 test suites ran. (62 ms total) 57: [ PASSED ] 11 tests. -57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.19 sec +57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.08 sec test 58 Start 58: ToolUnitTests @@ -147462,7 +147853,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to -739337361 +58: Setting the LD random seed to 2003805991 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -147490,7 +147881,7 @@ 58: comm-mode = Linear 58: nstcomm = 100 58: bd-fric = 0 -58: ld-seed = -739337361 +58: ld-seed = 2003805991 58: emtol = 10 58: emstep = 0.01 58: niter = 20 @@ -150391,12 +150782,12 @@ 58: Compressed X: 156 (total 156 atoms) 58: Or. Res. Fit: 156 (total 156 atoms) 58: QMMM : 156 (total 156 atoms) -58: [ OK ] DumpTest.WorksWithTpr (6 ms) +58: [ OK ] DumpTest.WorksWithTpr (5 ms) 58: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 58: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -58: [----------] 2 tests from DumpTest (7 ms total) +58: [----------] 2 tests from DumpTest (5 ms total) 58: 58: [----------] 3 tests from HelpwritingTest 58: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -150435,7 +150826,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (2 ms) +58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (1 ms) 58: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -150583,8 +150974,8 @@ 58: Splitting group 1 'Water' into atoms 58: 58: > -58: [ OK ] GmxMakeNdx.Splitat (1 ms) -58: [----------] 7 tests from GmxMakeNdx (6 ms total) +58: [ OK ] GmxMakeNdx.Splitat (0 ms) +58: [----------] 7 tests from GmxMakeNdx (4 ms total) 58: 58: [----------] 4 tests from ReportMethodsTest 58: @@ -150617,7 +151008,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to -16859141 +58: Setting the LD random seed to -704643587 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -150688,7 +151079,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -58: Setting the LD random seed to -136088067 +58: Setting the LD random seed to -1897143302 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -150736,7 +151127,7 @@ 58: Run end step 200000 58: Run end time 200 ps 58: -58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (277 ms) +58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (258 ms) 58: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -150771,7 +151162,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -58: Setting the LD random seed to -1092912161 +58: Setting the LD random seed to -474220801 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -150801,7 +151192,7 @@ 58: Run end step 100000 58: Run end time 100 ps 58: -58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (312 ms) +58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (255 ms) 58: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -150837,7 +151228,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 58: Setting nsteps to 102 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -58: Setting the LD random seed to -356532234 +58: Setting the LD random seed to -268972073 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -150866,7 +151257,7 @@ 58: Run end step 102 58: Run end time 0.102 ps 58: -58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (271 ms) +58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (256 ms) 58: [ RUN ] ConvertTprTest.generateVelocitiesTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -150901,7 +151292,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) -58: Setting the LD random seed to -460809 +58: Setting the LD random seed to 1878469816 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -150913,8 +151304,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] ConvertTprTest.generateVelocitiesTest (292 ms) -58: [----------] 4 tests from ConvertTprTest (1154 ms total) +58: [ OK ] ConvertTprTest.generateVelocitiesTest (257 ms) +58: [----------] 4 tests from ConvertTprTest (1028 ms total) 58: 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -151102,7 +151493,7 @@ 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' 58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (5 ms total) +58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (4 ms total) 58: 58: [----------] 30 tests from Works/TrjconvDumpTest 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -151467,13 +151858,13 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (1 ms) -58: [----------] 30 tests from Works/TrjconvDumpTest (10 ms total) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) +58: [----------] 30 tests from Works/TrjconvDumpTest (8 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 62 tests from 7 test suites ran. (1934 ms total) +58: [==========] 62 tests from 7 test suites ran. (1614 ms total) 58: [ PASSED ] 62 tests. -58/87 Test #58: ToolUnitTests ............................. Passed 1.96 sec +58/87 Test #58: ToolUnitTests ............................. Passed 1.64 sec test 59 Start 59: FileIOTests @@ -151500,10 +151891,10 @@ 59: 59: [----------] 2 tests from FileMD5Test 59: [ RUN ] FileMD5Test.CanComputeMD5 -59: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) +59: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 59: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 59: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -59: [----------] 2 tests from FileMD5Test (0 ms total) +59: [----------] 2 tests from FileMD5Test (1 ms total) 59: 59: [----------] 4 tests from FileTypeTest 59: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -151533,8 +151924,8 @@ 59: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 59: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 59: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) -59: [----------] 4 tests from MrcDensityMap (0 ms total) +59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) +59: [----------] 4 tests from MrcDensityMap (2 ms total) 59: 59: [----------] 8 tests from MrcDensityMapHeaderTest 59: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -151647,7 +152038,7 @@ 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) +59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 59: 59: [----------] 360 tests from FileTypeMatch/FileTypeTest 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -152381,12 +152772,12 @@ 59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) +59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 413 tests from 15 test suites ran. (7 ms total) +59: [==========] 413 tests from 15 test suites ran. (11 ms total) 59: [ PASSED ] 413 tests. -59/87 Test #59: FileIOTests ............................... Passed 0.03 sec +59/87 Test #59: FileIOTests ............................... Passed 0.05 sec test 60 Start 60: SelectionUnitTests @@ -152431,7 +152822,7 @@ 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -60: [----------] 15 tests from IndexBlockTest (1 ms total) +60: [----------] 15 tests from IndexBlockTest (2 ms total) 60: 60: [----------] 11 tests from IndexMapTest 60: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -152456,7 +152847,7 @@ 60: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 60: [ RUN ] IndexMapTest.HandlesMultipleRequests 60: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -60: [----------] 11 tests from IndexMapTest (1 ms total) +60: [----------] 11 tests from IndexMapTest (3 ms total) 60: 60: [----------] 3 tests from IndexGroupsAndNamesTest 60: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -152469,15 +152860,15 @@ 60: 60: [----------] 15 tests from NeighborhoodSearchTest 60: [ RUN ] NeighborhoodSearchTest.SimpleSearch -60: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearch (23 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (17 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchBox -60: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox @@ -152498,7 +152889,7 @@ 60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 60: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -60: [----------] 15 tests from NeighborhoodSearchTest (62 ms total) +60: [----------] 15 tests from NeighborhoodSearchTest (88 ms total) 60: 60: [----------] 13 tests from PositionCalculationTest 60: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -152596,7 +152987,7 @@ 60: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 60: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 60: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -60: [----------] 33 tests from SelectionCollectionTest (7 ms total) +60: [----------] 33 tests from SelectionCollectionTest (8 ms total) 60: 60: [----------] 14 tests from SelectionCollectionInteractiveTest 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -152679,7 +153070,7 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier @@ -152770,7 +153161,7 @@ 60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -60: [----------] 70 tests from SelectionCollectionDataTest (32 ms total) +60: [----------] 70 tests from SelectionCollectionDataTest (33 ms total) 60: 60: [----------] 17 tests from SelectionOptionTest 60: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -152831,9 +153222,9 @@ 60: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 201 tests from 11 test suites ran. (115 ms total) +60: [==========] 201 tests from 11 test suites ran. (146 ms total) 60: [ PASSED ] 201 tests. -60/87 Test #60: SelectionUnitTests ........................ Passed 0.13 sec +60/87 Test #60: SelectionUnitTests ........................ Passed 0.17 sec test 61 Start 61: MdrunOutputTests @@ -152877,7 +153268,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -25441286 +61: Setting the LD random seed to 2113896446 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -152897,13 +153288,10 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 14 % of the run time was spent in pair search, -61: you might want to increase nstlist (this has no effect on accuracy) -61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.022 0.011 199.0 +61: Time: 0.003 0.001 194.8 61: (ns/day) (hour/ns) -61: Performance: 15.446 1.554 +61: Performance: 115.613 0.208 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -152918,7 +153306,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (30 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (6 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -152948,7 +153336,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to 1475214975 +61: Setting the LD random seed to -828440581 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -152968,13 +153356,10 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 18 % of the run time was spent in pair search, -61: you might want to increase nstlist (this has no effect on accuracy) -61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.021 0.010 198.9 +61: Time: 0.001 0.000 187.0 61: (ns/day) (hour/ns) -61: Performance: 16.708 1.436 +61: Performance: 357.737 0.067 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -152989,7 +153374,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (18 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (4 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -153019,7 +153404,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -426532 +61: Setting the LD random seed to -816076146 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -153039,13 +153424,10 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 17 % of the run time was spent in pair search, -61: you might want to increase nstlist (this has no effect on accuracy) -61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.020 0.010 199.2 +61: Time: 0.001 0.000 187.5 61: (ns/day) (hour/ns) -61: Performance: 16.957 1.415 +61: Performance: 376.898 0.064 61: Reading frame 0 time 0.000 61: # Atoms 3 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -153060,8 +153442,8 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (17 ms) -61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (67 ms total) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (4 ms) +61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (14 ms total) 61: 61: [----------] 2 tests from Argon12/OutputFiles 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -153112,10 +153494,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.115 0.058 199.8 +61: Time: 0.001 0.001 191.8 61: (ns/day) (hour/ns) -61: Performance: 25.487 0.942 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (64 ms) +61: Performance: 1941.568 0.012 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (4 ms) 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -153164,11 +153546,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.131 0.066 199.9 +61: Time: 0.002 0.001 195.7 61: (ns/day) (hour/ns) -61: Performance: 22.356 1.074 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (72 ms) -61: [----------] 2 tests from Argon12/OutputFiles (136 ms total) +61: Performance: 1320.316 0.018 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (5 ms) +61: [----------] 2 tests from Argon12/OutputFiles (10 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/Trajectories 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -153194,7 +153576,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -168656901 +61: Setting the LD random seed to -171966982 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -153215,10 +153597,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.068 0.034 199.7 +61: Time: 0.005 0.003 196.9 61: (ns/day) (hour/ns) -61: Performance: 17.734 1.353 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (44 ms) +61: Performance: 236.833 0.101 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (7 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -153242,7 +153624,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -86376615 +61: Setting the LD random seed to 2088239087 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -153263,10 +153645,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.066 0.033 199.7 +61: Time: 0.004 0.002 195.6 61: (ns/day) (hour/ns) -61: Performance: 18.321 1.310 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (42 ms) +61: Performance: 321.673 0.075 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (6 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -153290,7 +153672,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -12704000 +61: Setting the LD random seed to -809910282 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -153311,11 +153693,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.066 0.033 199.7 +61: Time: 0.003 0.001 194.4 61: (ns/day) (hour/ns) -61: Performance: 18.396 1.305 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (43 ms) -61: [----------] 3 tests from MdrunCanWrite/Trajectories (130 ms total) +61: Performance: 424.413 0.057 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (6 ms) +61: [----------] 3 tests from MdrunCanWrite/Trajectories (20 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -153341,7 +153723,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -1348747777 +61: Setting the LD random seed to -1076108929 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -153362,10 +153744,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.033 0.017 199.4 +61: Time: 0.001 0.001 190.3 61: (ns/day) (hour/ns) -61: Performance: 15.482 1.550 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (25 ms) +61: Performance: 350.020 0.069 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 61: 61: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -153397,7 +153779,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -187048467 +61: Setting the LD random seed to -1481245831 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -153417,14 +153799,11 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 10 % of the run time was spent in pair search, -61: you might want to increase nstlist (this has no effect on accuracy) -61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.035 0.018 199.4 +61: Time: 0.001 0.001 190.1 61: (ns/day) (hour/ns) -61: Performance: 14.601 1.644 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (26 ms) +61: Performance: 367.161 0.065 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -153448,7 +153827,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -1883447553 +61: Setting the LD random seed to -85364879 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -153468,20 +153847,17 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 10 % of the run time was spent in pair search, -61: you might want to increase nstlist (this has no effect on accuracy) -61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.033 0.016 199.5 +61: Time: 0.001 0.001 190.4 61: (ns/day) (hour/ns) -61: Performance: 15.892 1.510 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (25 ms) -61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (78 ms total) +61: Performance: 339.739 0.071 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms) +61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (16 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (456 ms total) +61: [==========] 12 tests from 5 test suites ran. (102 ms total) 61: [ PASSED ] 12 tests. -61/87 Test #61: MdrunOutputTests .......................... Passed 0.48 sec +61/87 Test #61: MdrunOutputTests .......................... Passed 0.12 sec test 62 Start 62: MdrunModulesTests @@ -153518,7 +153894,7 @@ 62: Maximum force = 4.50998690851897e+03 on atom 3 62: Norm of force = 1.68168494163492e+03 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -486887881 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -42599435 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: @@ -153553,18 +153929,18 @@ 62: Maximum force = 7.39548334240075e+03 on atom 2 62: Norm of force = 2.78250777177324e+03 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -756155147 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -575180801 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (19 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (7 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (8 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (9 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -153594,14 +153970,14 @@ 62: Maximum force = 7.47247842297763e+03 on atom 2 62: Norm of force = 2.77579925913607e+03 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1619003785 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1145643323 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (27 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (8 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. @@ -153633,14 +154009,14 @@ 62: Maximum force = 4.50998690851897e+03 on atom 3 62: Norm of force = 1.68168494163492e+03 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -36835358 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1212219912 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (19 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (9 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -153668,23 +154044,23 @@ 62: Maximum force = 6.78276506555709e+03 on atom 2 62: Norm of force = 1.96088641457984e+03 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 958266879 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -385878117 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (15 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (10 ms) 62: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: Setting the LD random seed to -1083913 +62: Setting the LD random seed to -856425619 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' -62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (4 ms) +62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (10 ms) 62: [ RUN ] DensityFittingTest.CheckpointWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -153711,7 +154087,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'Argon' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to -34087945 +62: Setting the LD random seed to -165708353 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: @@ -153729,13 +154105,10 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 12 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.028 0.014 199.2 +62: Time: 0.005 0.003 194.6 62: (ns/day) (hour/ns) -62: Performance: 18.745 1.280 +62: Performance: 98.618 0.243 62: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 62: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 62: Can not increase nstlist because an NVE ensemble is used @@ -153754,12 +154127,12 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.036 0.018 199.5 +62: Time: 0.002 0.001 187.4 62: (ns/day) (hour/ns) -62: Performance: 24.097 0.996 +62: Performance: 358.942 0.067 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (41 ms) -62: [----------] 9 tests from DensityFittingTest (155 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (17 ms) +62: [----------] 9 tests from DensityFittingTest (92 ms total) 62: 62: [----------] 4 tests from MimicTest 62: [ RUN ] MimicTest.OneQuantumMol @@ -153799,15 +154172,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 49 % of the run time was spent in pair search, +62: NOTE: 19 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.007 0.004 198.9 +62: Time: 0.000 0.000 182.9 62: (ns/day) (hour/ns) -62: Performance: 24.166 0.993 +62: Performance: 319.848 0.075 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -283771394 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -41121 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -153816,7 +154189,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.OneQuantumMol (9 ms) +62: [ OK ] MimicTest.OneQuantumMol (7 ms) 62: [ RUN ] MimicTest.AllQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -153854,15 +154227,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 48 % of the run time was spent in pair search, +62: NOTE: 19 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.007 0.004 198.9 +62: Time: 0.000 0.000 185.0 62: (ns/day) (hour/ns) -62: Performance: 24.269 0.989 +62: Performance: 327.360 0.073 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -4722725 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -546374151 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -153871,7 +154244,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.AllQuantumMol (8 ms) +62: [ OK ] MimicTest.AllQuantumMol (6 ms) 62: [ RUN ] MimicTest.TwoQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -153909,15 +154282,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 48 % of the run time was spent in pair search, +62: NOTE: 55 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.007 0.004 198.9 +62: Time: 0.001 0.001 193.2 62: (ns/day) (hour/ns) -62: Performance: 24.385 0.984 +62: Performance: 143.691 0.167 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -311697441 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2147351294 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -153926,7 +154299,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.TwoQuantumMol (8 ms) +62: [ OK ] MimicTest.TwoQuantumMol (6 ms) 62: [ RUN ] MimicTest.BondCuts 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -153964,15 +154337,15 @@ 62: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 38 % of the run time was spent in pair search, +62: NOTE: 21 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.009 0.005 199.1 +62: Time: 0.001 0.000 189.7 62: (ns/day) (hour/ns) -62: Performance: 19.135 1.254 +62: Performance: 209.352 0.115 62: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -70451649 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1677860932 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -153989,8 +154362,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.BondCuts (18 ms) -62: [----------] 4 tests from MimicTest (44 ms total) +62: [ OK ] MimicTest.BondCuts (17 ms) +62: [----------] 4 tests from MimicTest (38 ms total) 62: 62: [----------] 2 tests from WithIntegrator/ImdTest 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -154028,11 +154401,11 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 34419. +62: IMD: Listening for IMD connection on port 46107. 62: IMD: -imdwait not set, starting simulation. 62: starting mdrun 'Glycine' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to -139200266 +62: Setting the LD random seed to -536891526 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -154052,14 +154425,11 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 11 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.032 0.016 199.4 +62: Time: 0.001 0.001 188.1 62: (ns/day) (hour/ns) -62: Performance: 32.492 0.739 -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (80 ms) +62: Performance: 861.461 0.028 +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (67 ms) 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -154092,7 +154462,7 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 37263. +62: IMD: Listening for IMD connection on port 50379. 62: IMD: -imdwait not set, starting simulation. 62: 62: Steepest Descents: @@ -154108,7 +154478,7 @@ 62: Potential Energy = 1.19770464690297e+03 62: Maximum force = 1.77948604657896e+04 on atom 9 62: Norm of force = 7.87328617833980e+03 -62: Setting the LD random seed to 2061498363 +62: Setting the LD random seed to 2124758730 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -154117,13 +154487,13 @@ 62: Excluding 3 bonded neighbours molecule type 'Glycine' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (77 ms) -62: [----------] 2 tests from WithIntegrator/ImdTest (157 ms total) +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (61 ms) +62: [----------] 2 tests from WithIntegrator/ImdTest (128 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 15 tests from 3 test suites ran. (386 ms total) +62: [==========] 15 tests from 3 test suites ran. (300 ms total) 62: [ PASSED ] 15 tests. -62/87 Test #62: MdrunModulesTests ......................... Passed 0.41 sec +62/87 Test #62: MdrunModulesTests ......................... Passed 0.32 sec test 63 Start 63: MdrunIOTests @@ -154154,7 +154524,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -537004417 +63: Setting the LD random seed to -67669266 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -154199,7 +154569,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to 1944033239 +63: Setting the LD random seed to -553134221 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -154216,7 +154586,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorks (6 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -154250,7 +154620,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -1931485473 +63: Setting the LD random seed to -595756033 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -154269,7 +154639,7 @@ 63: This run will generate roughly 0 Mb of data 63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) 63: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -63: Setting the LD random seed to 1333520239 +63: Setting the LD random seed to -85986411 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -154286,7 +154656,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (12 ms) +63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (8 ms) 63: [ RUN ] GromppTest.HandlesMaxwarn 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -154310,7 +154680,7 @@ 63: There were 2 NOTEs 63: 63: There was 1 WARNING -63: Setting the LD random seed to -42287905 +63: Setting the LD random seed to -1694515410 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -154358,7 +154728,7 @@ 63: 2 3 2 0.613 nm 0.000 nm 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -1997930777 +63: Setting the LD random seed to -46220417 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -154401,7 +154771,7 @@ 63: 1 3 5 63: 2 3 2 0.613 nm 0.000 nm 63: 1 3 5 -63: 2 3 2 Setting the LD random seed to -1210056721 +63: 2 3 2 Setting the LD random seed to -90219042 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -154416,17 +154786,17 @@ 63: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 63: 63: Note that mdrun will redetermine rlist based on the actual pair-list setup -63: [ OK ] GromppTest.InvalidTransformationCoord (2 ms) +63: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) 63: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -63: Setting the LD random seed to 1979702107 +63: Setting the LD random seed to -539035795 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: 63: Excluding 2 bonded neighbours molecule type 'Methanol' 63: 63: Excluding 2 bonded neighbours molecule type 'SOL' -63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (6 ms) -63: [----------] 9 tests from GromppTest (40 ms total) +63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (8 ms) +63: [----------] 9 tests from GromppTest (34 ms total) 63: 63: [----------] 6 tests from MdrunTerminationTest 63: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -154453,7 +154823,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 1335885755 +63: Setting the LD random seed to -25172195 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -154474,9 +154844,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 198.4 +63: Time: 0.003 0.001 194.4 63: (ns/day) (hour/ns) -63: Performance: 32.413 0.740 +63: Performance: 185.650 0.129 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Setting nsteps to 4 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) @@ -154513,10 +154883,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.2 +63: Time: 0.001 0.001 188.1 63: (ns/day) (hour/ns) -63: Performance: 16.112 1.490 -63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (75 ms) +63: Performance: 499.616 0.048 +63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (8 ms) 63: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -154542,8 +154912,8 @@ 63: starting mdrun 'spc2' 63: 100 steps, 0.1 ps. 63: -63: Step 15: Run time exceeded 0.000 hours, will terminate the run within 200 steps -63: Setting the LD random seed to -1114276065 +63: Step 16: Run time exceeded 0.000 hours, will terminate the run within 200 steps +63: Setting the LD random seed to 2044166142 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -154563,13 +154933,13 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 15 % of the run time was spent in pair search, +63: NOTE: 32 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.009 0.004 197.4 +63: Time: 0.004 0.002 196.7 63: (ns/day) (hour/ns) -63: Performance: 1945.939 0.012 +63: Performance: 4224.512 0.006 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Setting nsteps to 102 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) @@ -154605,14 +154975,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 12 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.2 +63: Time: 0.001 0.001 187.5 63: (ns/day) (hour/ns) -63: Performance: 18.529 1.295 -63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (27 ms) +63: Performance: 509.449 0.047 +63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (8 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -154637,7 +155004,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 961534969 +63: Setting the LD random seed to -110264715 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -154657,13 +155024,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 13 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.1 +63: Time: 0.001 0.000 186.4 63: (ns/day) (hour/ns) -63: Performance: 18.548 1.294 +63: Performance: 583.242 0.041 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Setting nsteps to 4 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) @@ -154699,13 +155063,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 13 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.4 +63: Time: 0.001 0.000 192.1 63: (ns/day) (hour/ns) -63: Performance: 20.666 1.161 +63: Performance: 544.944 0.044 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Setting nsteps to 6 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) @@ -154741,13 +155102,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 14 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.012 199.4 +63: Time: 0.001 0.000 191.7 63: (ns/day) (hour/ns) -63: Performance: 20.881 1.149 +63: Performance: 576.133 0.042 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Setting nsteps to 8 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) @@ -154783,13 +155141,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 14 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.012 199.4 +63: Time: 0.001 0.000 190.9 63: (ns/day) (hour/ns) -63: Performance: 20.928 1.147 +63: Performance: 554.110 0.043 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -154804,14 +155159,14 @@ 63: starting mdrun 'spc2' 63: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 63: -63: NOTE: 31 % of the run time was spent in pair search, +63: NOTE: 28 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.006 198.8 +63: Time: 0.000 0.000 174.1 63: (ns/day) (hour/ns) -63: Performance: 15.259 1.573 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (79 ms) +63: Performance: 609.055 0.039 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (14 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -154836,7 +155191,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -672408178 +63: Setting the LD random seed to -539754513 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -154856,13 +155211,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 12 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.1 +63: Time: 0.001 0.001 187.6 63: (ns/day) (hour/ns) -63: Performance: 18.189 1.319 +63: Performance: 501.228 0.048 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Setting nsteps to 4 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) @@ -154899,10 +155251,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.5 +63: Time: 0.001 0.000 187.1 63: (ns/day) (hour/ns) -63: Performance: 21.929 1.094 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (47 ms) +63: Performance: 872.383 0.028 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (6 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -154927,7 +155279,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -689320501 +63: Setting the LD random seed to 1337581375 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -154947,13 +155299,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 12 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.014 199.3 +63: Time: 0.001 0.000 186.4 63: (ns/day) (hour/ns) -63: Performance: 18.995 1.263 +63: Performance: 557.806 0.043 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Setting nsteps to 4 63: Input file: @@ -154973,7 +155322,7 @@ 63: Run end step 4 63: Run end time 0.004 ps 63: -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (22 ms) +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (5 ms) 63: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -154998,7 +155347,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -264425 +63: Setting the LD random seed to -671219745 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155018,13 +155367,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 12 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.014 199.3 +63: Time: 0.001 0.000 187.2 63: (ns/day) (hour/ns) -63: Performance: 18.928 1.268 +63: Performance: 553.546 0.043 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Setting nsteps to 4 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) @@ -155060,15 +155406,12 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 14 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.5 +63: Time: 0.001 0.000 191.3 63: (ns/day) (hour/ns) -63: Performance: 21.680 1.107 -63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (38 ms) -63: [----------] 6 tests from MdrunTerminationTest (291 ms total) +63: Performance: 578.279 0.042 +63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (6 ms) +63: [----------] 6 tests from MdrunTerminationTest (49 ms total) 63: 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -155129,13 +155472,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.128 0.064 199.8 +63: Time: 0.001 0.001 191.1 63: (ns/day) (hour/ns) -63: Performance: 22.861 1.050 +63: Performance: 2103.310 0.011 63: trr version: GMX_trn_file (double precision) 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (72 ms) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (4 ms) 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -155193,17 +155536,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 47 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.136 0.068 199.9 +63: Time: 0.002 0.001 195.0 63: (ns/day) (hour/ns) -63: Performance: 21.560 1.113 +63: Performance: 1424.415 0.017 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (72 ms) -63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (144 ms total) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (5 ms) +63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (9 ms total) 63: 63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -155285,9 +155625,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.1 +63: Time: 0.001 0.001 192.0 63: (ns/day) (hour/ns) -63: Performance: 242.343 0.099 +63: Performance: 1944.632 0.012 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155304,9 +155644,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.171 0.085 199.9 +63: Time: 0.001 0.001 190.9 63: (ns/day) (hour/ns) -63: Performance: 9.114 2.633 +63: Performance: 1186.428 0.020 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155322,17 +155662,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 10 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.7 +63: Time: 0.001 0.001 190.7 63: (ns/day) (hour/ns) -63: Performance: 24.323 0.987 +63: Performance: 1240.111 0.019 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (170 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -155411,13 +155748,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 15 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.123 0.062 199.8 +63: Time: 0.002 0.001 192.2 63: (ns/day) (hour/ns) -63: Performance: 23.879 1.005 +63: Performance: 1843.385 0.013 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155433,13 +155767,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 11 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.7 +63: Time: 0.001 0.001 190.7 63: (ns/day) (hour/ns) -63: Performance: 24.432 0.982 +63: Performance: 1270.051 0.019 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155455,17 +155786,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 11 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.7 +63: Time: 0.001 0.001 190.5 63: (ns/day) (hour/ns) -63: Performance: 24.332 0.986 +63: Performance: 1206.619 0.020 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (142 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -155545,9 +155873,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.132 0.066 199.9 +63: Time: 0.002 0.001 195.6 63: (ns/day) (hour/ns) -63: Performance: 22.310 1.076 +63: Performance: 1453.999 0.017 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155564,9 +155892,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.074 0.037 199.8 +63: Time: 0.002 0.001 194.2 63: (ns/day) (hour/ns) -63: Performance: 20.996 1.143 +63: Performance: 987.732 0.024 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155583,13 +155911,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.071 0.036 199.7 +63: Time: 0.002 0.001 191.4 63: (ns/day) (hour/ns) -63: Performance: 21.772 1.102 +63: Performance: 914.351 0.026 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (153 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (12 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -155669,9 +155997,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.132 0.066 199.9 +63: Time: 0.002 0.001 195.2 63: (ns/day) (hour/ns) -63: Performance: 22.321 1.075 +63: Performance: 1486.989 0.016 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155688,9 +156016,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.074 0.037 199.8 +63: Time: 0.002 0.001 194.5 63: (ns/day) (hour/ns) -63: Performance: 21.060 1.140 +63: Performance: 991.636 0.024 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155707,13 +156035,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.105 0.052 199.8 +63: Time: 0.002 0.001 190.9 63: (ns/day) (hour/ns) -63: Performance: 14.834 1.618 +63: Performance: 933.989 0.026 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (177 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -155782,9 +156110,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.007 0.003 197.6 +63: Time: 0.001 0.001 192.6 63: (ns/day) (hour/ns) -63: Performance: 428.921 0.056 +63: Performance: 1953.883 0.012 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -155799,13 +156127,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 10 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.065 0.032 199.8 +63: Time: 0.001 0.001 190.9 63: (ns/day) (hour/ns) -63: Performance: 23.947 1.002 +63: Performance: 1337.773 0.018 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -155820,17 +156145,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 10 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.7 +63: Time: 0.001 0.001 191.9 63: (ns/day) (hour/ns) -63: Performance: 24.363 0.985 +63: Performance: 1225.203 0.020 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (89 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (10 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -155901,9 +156223,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.111 0.056 199.8 +63: Time: 0.001 0.001 192.6 63: (ns/day) (hour/ns) -63: Performance: 26.386 0.910 +63: Performance: 1947.706 0.012 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 63: @@ -155921,9 +156243,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.062 0.031 199.7 +63: Time: 0.001 0.001 191.0 63: (ns/day) (hour/ns) -63: Performance: 25.038 0.959 +63: Performance: 1310.889 0.018 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 63: @@ -155941,13 +156263,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.062 0.031 199.7 +63: Time: 0.002 0.001 192.5 63: (ns/day) (hour/ns) -63: Performance: 25.092 0.956 +63: Performance: 877.216 0.027 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (135 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (11 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -156016,9 +156338,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.085 0.043 199.7 +63: Time: 0.002 0.001 192.7 63: (ns/day) (hour/ns) -63: Performance: 34.542 0.695 +63: Performance: 1866.281 0.013 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156033,13 +156355,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 10 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.7 +63: Time: 0.001 0.001 191.6 63: (ns/day) (hour/ns) -63: Performance: 24.279 0.989 +63: Performance: 1267.090 0.019 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156054,17 +156373,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 10 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.7 +63: Time: 0.001 0.001 190.6 63: (ns/day) (hour/ns) -63: Performance: 24.198 0.992 +63: Performance: 1212.901 0.020 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (123 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (10 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -156135,9 +156451,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.147 0.073 199.8 +63: Time: 0.001 0.001 192.5 63: (ns/day) (hour/ns) -63: Performance: 19.999 1.200 +63: Performance: 1903.768 0.013 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -156155,9 +156471,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.062 0.031 199.7 +63: Time: 0.001 0.001 191.2 63: (ns/day) (hour/ns) -63: Performance: 25.089 0.957 +63: Performance: 1237.757 0.019 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -156175,13 +156491,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.062 0.031 199.7 +63: Time: 0.001 0.001 191.3 63: (ns/day) (hour/ns) -63: Performance: 25.080 0.957 +63: Performance: 1217.883 0.020 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (154 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -156281,9 +156597,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.127 0.064 199.8 +63: Time: 0.001 0.001 191.5 63: (ns/day) (hour/ns) -63: Performance: 23.041 1.042 +63: Performance: 1877.657 0.013 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156300,9 +156616,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.071 0.035 199.7 +63: Time: 0.001 0.001 189.3 63: (ns/day) (hour/ns) -63: Performance: 21.922 1.095 +63: Performance: 1226.124 0.020 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156319,13 +156635,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.071 0.036 199.7 +63: Time: 0.001 0.001 189.8 63: (ns/day) (hour/ns) -63: Performance: 21.890 1.096 +63: Performance: 1178.710 0.020 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (153 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (11 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -156425,9 +156741,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.128 0.064 199.8 +63: Time: 0.002 0.001 192.1 63: (ns/day) (hour/ns) -63: Performance: 22.869 1.049 +63: Performance: 1875.942 0.013 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156444,9 +156760,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.071 0.036 199.6 +63: Time: 0.001 0.001 189.6 63: (ns/day) (hour/ns) -63: Performance: 21.761 1.103 +63: Performance: 1336.129 0.018 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156463,13 +156779,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.071 0.036 199.7 +63: Time: 0.001 0.001 190.2 63: (ns/day) (hour/ns) -63: Performance: 21.803 1.101 +63: Performance: 1241.527 0.019 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (154 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (11 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -156569,9 +156885,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.161 0.080 199.9 +63: Time: 0.002 0.001 195.0 63: (ns/day) (hour/ns) -63: Performance: 18.271 1.314 +63: Performance: 1375.440 0.017 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156588,9 +156904,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.090 0.045 199.9 +63: Time: 0.002 0.001 194.1 63: (ns/day) (hour/ns) -63: Performance: 17.333 1.385 +63: Performance: 966.941 0.025 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156607,13 +156923,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.086 0.043 199.8 +63: Time: 0.002 0.001 191.5 63: (ns/day) (hour/ns) -63: Performance: 18.080 1.327 +63: Performance: 937.749 0.026 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (184 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (12 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -156713,9 +157029,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.161 0.080 199.9 +63: Time: 0.002 0.001 194.9 63: (ns/day) (hour/ns) -63: Performance: 18.284 1.313 +63: Performance: 1483.408 0.016 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156732,9 +157048,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.090 0.045 199.9 +63: Time: 0.002 0.001 194.1 63: (ns/day) (hour/ns) -63: Performance: 17.269 1.390 +63: Performance: 979.721 0.024 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156751,13 +157067,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.086 0.043 199.7 +63: Time: 0.002 0.001 190.4 63: (ns/day) (hour/ns) -63: Performance: 18.057 1.329 +63: Performance: 889.417 0.027 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (183 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (12 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -156844,9 +157160,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.129 0.064 199.8 +63: Time: 0.002 0.001 192.1 63: (ns/day) (hour/ns) -63: Performance: 22.814 1.052 +63: Performance: 1862.895 0.013 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156862,9 +157178,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.2 +63: Time: 0.001 0.001 190.5 63: (ns/day) (hour/ns) -63: Performance: 45.324 0.530 +63: Performance: 1186.428 0.020 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156880,13 +157196,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.071 0.035 199.7 +63: Time: 0.001 0.001 190.2 63: (ns/day) (hour/ns) -63: Performance: 22.008 1.091 +63: Performance: 1190.325 0.020 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (135 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (11 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -156975,9 +157291,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.124 0.062 199.8 +63: Time: 0.001 0.001 191.7 63: (ns/day) (hour/ns) -63: Performance: 23.601 1.017 +63: Performance: 2054.216 0.012 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 63: @@ -156995,9 +157311,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.070 0.035 199.7 +63: Time: 0.001 0.001 188.8 63: (ns/day) (hour/ns) -63: Performance: 22.286 1.077 +63: Performance: 1353.877 0.018 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 63: @@ -157015,13 +157331,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.070 0.035 199.7 +63: Time: 0.001 0.001 190.6 63: (ns/day) (hour/ns) -63: Performance: 22.339 1.074 +63: Performance: 1089.342 0.022 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (152 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (14 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -157108,9 +157424,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.161 0.081 199.9 +63: Time: 0.002 0.001 189.2 63: (ns/day) (hour/ns) -63: Performance: 18.179 1.320 +63: Performance: 1720.356 0.014 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157126,9 +157442,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.088 0.044 199.8 +63: Time: 0.001 0.001 191.0 63: (ns/day) (hour/ns) -63: Performance: 17.593 1.364 +63: Performance: 1199.518 0.020 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157144,13 +157460,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.088 0.044 199.8 +63: Time: 0.002 0.001 193.3 63: (ns/day) (hour/ns) -63: Performance: 17.634 1.361 +63: Performance: 780.074 0.031 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (188 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (12 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -157239,9 +157555,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.153 0.076 199.9 +63: Time: 0.002 0.001 192.0 63: (ns/day) (hour/ns) -63: Performance: 19.224 1.248 +63: Performance: 1768.761 0.014 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 63: @@ -157259,9 +157575,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.084 0.042 199.8 +63: Time: 0.001 0.001 191.0 63: (ns/day) (hour/ns) -63: Performance: 18.594 1.291 +63: Performance: 1242.473 0.019 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 63: @@ -157279,13 +157595,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.084 0.042 199.8 +63: Time: 0.002 0.001 192.2 63: (ns/day) (hour/ns) -63: Performance: 18.454 1.301 +63: Performance: 850.898 0.028 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (179 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (12 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -157431,9 +157747,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.408 0.204 199.9 +63: Time: 0.004 0.002 195.3 63: (ns/day) (hour/ns) -63: Performance: 7.196 3.335 +63: Performance: 704.470 0.034 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -157452,9 +157768,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.221 0.110 199.9 +63: Time: 0.003 0.002 194.2 63: (ns/day) (hour/ns) -63: Performance: 7.045 3.407 +63: Performance: 439.969 0.055 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -157473,13 +157789,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.220 0.110 199.9 +63: Time: 0.003 0.002 193.7 63: (ns/day) (hour/ns) -63: Performance: 7.058 3.401 +63: Performance: 494.016 0.049 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (494 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (32 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -157625,9 +157941,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.005 0.003 195.2 +63: Time: 0.004 0.002 195.2 63: (ns/day) (hour/ns) -63: Performance: 552.371 0.043 +63: Performance: 751.017 0.032 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -157646,9 +157962,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.222 0.111 199.9 +63: Time: 0.003 0.001 193.1 63: (ns/day) (hour/ns) -63: Performance: 7.005 3.426 +63: Performance: 594.945 0.040 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -157667,13 +157983,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.220 0.110 199.9 +63: Time: 0.003 0.001 193.1 63: (ns/day) (hour/ns) -63: Performance: 7.075 3.392 +63: Performance: 569.494 0.042 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (286 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (29 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -157819,9 +158135,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.488 0.244 199.9 +63: Time: 0.004 0.002 195.5 63: (ns/day) (hour/ns) -63: Performance: 6.018 3.988 +63: Performance: 644.144 0.037 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -157840,9 +158156,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.262 0.131 199.9 +63: Time: 0.003 0.002 193.3 63: (ns/day) (hour/ns) -63: Performance: 5.941 4.040 +63: Performance: 516.631 0.046 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -157861,13 +158177,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.257 0.128 199.9 +63: Time: 0.003 0.002 193.4 63: (ns/day) (hour/ns) -63: Performance: 6.059 3.961 +63: Performance: 488.101 0.049 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (560 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (29 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -158013,9 +158329,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.492 0.246 199.9 +63: Time: 0.004 0.002 195.5 63: (ns/day) (hour/ns) -63: Performance: 5.974 4.017 +63: Performance: 687.030 0.035 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158034,9 +158350,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.263 0.132 199.9 +63: Time: 0.003 0.001 193.6 63: (ns/day) (hour/ns) -63: Performance: 5.905 4.064 +63: Performance: 560.779 0.043 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158055,13 +158371,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.260 0.130 199.9 +63: Time: 0.003 0.001 193.5 63: (ns/day) (hour/ns) -63: Performance: 5.975 4.016 +63: Performance: 527.408 0.046 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (568 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (29 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -158194,9 +158510,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.415 0.208 199.9 +63: Time: 0.004 0.002 195.8 63: (ns/day) (hour/ns) -63: Performance: 7.070 3.395 +63: Performance: 706.571 0.034 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -158214,9 +158530,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.223 0.112 199.9 +63: Time: 0.003 0.001 193.9 63: (ns/day) (hour/ns) -63: Performance: 6.958 3.450 +63: Performance: 581.371 0.041 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -158234,13 +158550,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.224 0.112 199.9 +63: Time: 0.003 0.001 193.5 63: (ns/day) (hour/ns) -63: Performance: 6.947 3.455 +63: Performance: 556.189 0.043 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (509 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (50 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -158375,9 +158691,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.408 0.204 199.9 +63: Time: 0.004 0.002 195.6 63: (ns/day) (hour/ns) -63: Performance: 7.201 3.333 +63: Performance: 729.151 0.033 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 63: @@ -158397,9 +158713,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.219 0.110 199.9 +63: Time: 0.003 0.001 194.1 63: (ns/day) (hour/ns) -63: Performance: 7.084 3.388 +63: Performance: 554.016 0.043 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846 63: @@ -158419,13 +158735,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.220 0.110 199.9 +63: Time: 0.003 0.001 194.1 63: (ns/day) (hour/ns) -63: Performance: 7.081 3.389 +63: Performance: 559.432 0.043 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (575 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (118 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -158558,9 +158874,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.659 0.329 200.0 +63: Time: 0.005 0.003 196.5 63: (ns/day) (hour/ns) -63: Performance: 4.460 5.382 +63: Performance: 573.826 0.042 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -158578,9 +158894,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.355 0.177 199.9 +63: Time: 0.003 0.002 195.1 63: (ns/day) (hour/ns) -63: Performance: 4.384 5.475 +63: Performance: 451.230 0.053 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -158598,13 +158914,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.353 0.177 199.9 +63: Time: 0.003 0.002 194.7 63: (ns/day) (hour/ns) -63: Performance: 4.399 5.456 +63: Performance: 454.120 0.053 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (771 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (47 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -158739,9 +159055,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.648 0.324 200.0 +63: Time: 0.005 0.003 196.8 63: (ns/day) (hour/ns) -63: Performance: 4.534 5.294 +63: Performance: 545.862 0.044 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 63: @@ -158761,9 +159077,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.347 0.173 199.9 +63: Time: 0.003 0.002 194.8 63: (ns/day) (hour/ns) -63: Performance: 4.486 5.349 +63: Performance: 447.822 0.054 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 63: @@ -158783,14 +159099,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.348 0.174 199.9 +63: Time: 0.003 0.002 194.7 63: (ns/day) (hour/ns) -63: Performance: 4.472 5.367 +63: Performance: 461.053 0.052 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (777 ms) -63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (7024 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (66 ms) +63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (592 ms total) 63: 63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -158904,9 +159220,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.263 0.131 199.9 +63: Time: 0.004 0.002 194.5 63: (ns/day) (hour/ns) -63: Performance: 11.179 2.147 +63: Performance: 762.072 0.031 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -158923,9 +159239,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.107 0.054 199.7 +63: Time: 0.003 0.001 192.5 63: (ns/day) (hour/ns) -63: Performance: 14.490 1.656 +63: Performance: 577.255 0.042 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -158942,13 +159258,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.100 0.050 199.7 +63: Time: 0.003 0.002 194.0 63: (ns/day) (hour/ns) -63: Performance: 15.483 1.550 +63: Performance: 447.515 0.054 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (286 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (29 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -159060,9 +159376,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.176 0.088 199.8 +63: Time: 0.004 0.002 194.6 63: (ns/day) (hour/ns) -63: Performance: 16.715 1.436 +63: Performance: 733.055 0.033 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159079,9 +159395,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.096 0.048 199.7 +63: Time: 0.003 0.001 192.5 63: (ns/day) (hour/ns) -63: Performance: 16.161 1.485 +63: Performance: 594.837 0.040 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159098,13 +159414,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.097 0.048 199.7 +63: Time: 0.003 0.001 192.5 63: (ns/day) (hour/ns) -63: Performance: 16.086 1.492 +63: Performance: 582.721 0.041 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (226 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (29 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -159216,9 +159532,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.224 0.112 199.9 +63: Time: 0.005 0.002 196.7 63: (ns/day) (hour/ns) -63: Performance: 13.102 1.832 +63: Performance: 634.982 0.038 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159235,9 +159551,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.044 0.022 199.6 +63: Time: 0.003 0.002 195.8 63: (ns/day) (hour/ns) -63: Performance: 35.035 0.685 +63: Performance: 485.124 0.049 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159254,13 +159570,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.119 0.060 199.7 +63: Time: 0.003 0.002 191.2 63: (ns/day) (hour/ns) -63: Performance: 13.065 1.837 +63: Performance: 466.794 0.051 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (238 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (29 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -159372,9 +159688,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.222 0.111 199.9 +63: Time: 0.005 0.003 197.2 63: (ns/day) (hour/ns) -63: Performance: 13.221 1.815 +63: Performance: 557.318 0.043 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159391,9 +159707,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.124 0.062 199.9 +63: Time: 0.003 0.002 196.1 63: (ns/day) (hour/ns) -63: Performance: 12.492 1.921 +63: Performance: 454.500 0.053 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159410,13 +159726,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.119 0.059 199.7 +63: Time: 0.003 0.002 191.2 63: (ns/day) (hour/ns) -63: Performance: 13.096 1.833 +63: Performance: 448.007 0.054 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (270 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (31 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -159515,9 +159831,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.179 0.090 199.8 +63: Time: 0.004 0.002 195.0 63: (ns/day) (hour/ns) -63: Performance: 16.408 1.463 +63: Performance: 726.485 0.033 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -159533,9 +159849,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.099 0.049 199.7 +63: Time: 0.003 0.001 192.9 63: (ns/day) (hour/ns) -63: Performance: 15.717 1.527 +63: Performance: 566.723 0.042 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -159551,13 +159867,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.099 0.049 199.7 +63: Time: 0.003 0.001 193.1 63: (ns/day) (hour/ns) -63: Performance: 15.733 1.525 +63: Performance: 555.053 0.043 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (250 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (50 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -159658,9 +159974,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.172 0.086 199.8 +63: Time: 0.004 0.002 194.8 63: (ns/day) (hour/ns) -63: Performance: 17.026 1.410 +63: Performance: 787.598 0.030 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 63: @@ -159678,9 +159994,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.094 0.047 199.7 +63: Time: 0.003 0.001 193.1 63: (ns/day) (hour/ns) -63: Performance: 16.512 1.453 +63: Performance: 552.983 0.043 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 63: @@ -159698,13 +160014,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.096 0.048 199.7 +63: Time: 0.003 0.001 193.1 63: (ns/day) (hour/ns) -63: Performance: 16.252 1.477 +63: Performance: 564.369 0.043 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (372 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (168 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -159803,9 +160119,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.220 0.110 199.9 +63: Time: 0.004 0.002 195.2 63: (ns/day) (hour/ns) -63: Performance: 13.344 1.799 +63: Performance: 662.501 0.036 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -159821,9 +160137,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.121 0.061 199.8 +63: Time: 0.003 0.001 193.0 63: (ns/day) (hour/ns) -63: Performance: 12.853 1.867 +63: Performance: 526.641 0.046 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -159839,13 +160155,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.120 0.060 199.8 +63: Time: 0.003 0.001 193.4 63: (ns/day) (hour/ns) -63: Performance: 12.918 1.858 +63: Performance: 523.430 0.046 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (287 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (43 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -159946,9 +160262,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.212 0.106 199.9 +63: Time: 0.004 0.002 195.4 63: (ns/day) (hour/ns) -63: Performance: 13.861 1.732 +63: Performance: 684.891 0.035 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 63: @@ -159966,9 +160282,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.116 0.058 199.8 +63: Time: 0.003 0.001 193.3 63: (ns/day) (hour/ns) -63: Performance: 13.410 1.790 +63: Performance: 548.703 0.044 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 63: @@ -159986,14 +160302,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.116 0.058 199.8 +63: Time: 0.003 0.002 193.2 63: (ns/day) (hour/ns) -63: Performance: 13.403 1.791 +63: Performance: 488.028 0.049 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (281 ms) -63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (2215 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (46 ms) +63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (428 ms total) 63: 63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -160064,9 +160380,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.115 0.058 199.8 +63: Time: 0.002 0.001 192.0 63: (ns/day) (hour/ns) -63: Performance: 25.512 0.941 +63: Performance: 1684.143 0.014 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160081,13 +160397,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 11 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.7 +63: Time: 0.001 0.001 189.8 63: (ns/day) (hour/ns) -63: Performance: 24.318 0.987 +63: Performance: 1274.518 0.019 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160102,17 +160415,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 11 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.7 +63: Time: 0.001 0.001 190.1 63: (ns/day) (hour/ns) -63: Performance: 24.203 0.992 +63: Performance: 1166.902 0.021 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (139 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -160183,9 +160493,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.111 0.056 199.8 +63: Time: 0.001 0.001 190.9 63: (ns/day) (hour/ns) -63: Performance: 26.349 0.911 +63: Performance: 2011.951 0.012 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -160203,9 +160513,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.062 0.031 199.6 +63: Time: 0.001 0.001 189.6 63: (ns/day) (hour/ns) -63: Performance: 25.059 0.958 +63: Performance: 1269.063 0.019 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -160223,13 +160533,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.062 0.031 199.6 +63: Time: 0.001 0.001 184.5 63: (ns/day) (hour/ns) -63: Performance: 24.981 0.961 +63: Performance: 1089.706 0.022 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (135 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -160308,9 +160618,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.053 0.027 199.6 +63: Time: 0.001 0.001 191.7 63: (ns/day) (hour/ns) -63: Performance: 55.013 0.436 +63: Performance: 1917.993 0.013 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160326,9 +160636,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.008 0.004 197.2 +63: Time: 0.001 0.001 190.7 63: (ns/day) (hour/ns) -63: Performance: 201.850 0.119 +63: Performance: 1281.025 0.019 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160343,17 +160653,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 10 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.065 0.033 199.6 +63: Time: 0.001 0.001 190.3 63: (ns/day) (hour/ns) -63: Performance: 23.923 1.003 +63: Performance: 1240.111 0.019 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (86 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -160434,9 +160741,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.112 0.056 199.8 +63: Time: 0.001 0.001 191.1 63: (ns/day) (hour/ns) -63: Performance: 26.233 0.915 +63: Performance: 1996.304 0.012 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -160454,9 +160761,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.063 0.031 199.6 +63: Time: 0.001 0.001 189.9 63: (ns/day) (hour/ns) -63: Performance: 24.768 0.969 +63: Performance: 1199.077 0.020 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -160474,13 +160781,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.063 0.032 199.6 +63: Time: 0.001 0.001 189.9 63: (ns/day) (hour/ns) -63: Performance: 24.662 0.973 +63: Performance: 1231.216 0.019 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (136 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -160549,9 +160856,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.132 0.066 199.9 +63: Time: 0.002 0.001 195.0 63: (ns/day) (hour/ns) -63: Performance: 22.187 1.082 +63: Performance: 1420.146 0.017 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160567,9 +160874,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.074 0.037 199.8 +63: Time: 0.002 0.001 193.5 63: (ns/day) (hour/ns) -63: Performance: 20.910 1.148 +63: Performance: 836.923 0.029 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160585,13 +160892,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.072 0.036 199.6 +63: Time: 0.002 0.001 189.9 63: (ns/day) (hour/ns) -63: Performance: 21.572 1.113 +63: Performance: 880.770 0.027 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (155 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (12 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -160662,9 +160969,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.129 0.065 199.9 +63: Time: 0.002 0.001 192.9 63: (ns/day) (hour/ns) -63: Performance: 22.712 1.057 +63: Performance: 1492.392 0.016 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -160682,9 +160989,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.073 0.036 199.8 +63: Time: 0.002 0.001 193.3 63: (ns/day) (hour/ns) -63: Performance: 21.423 1.120 +63: Performance: 917.180 0.026 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -160702,13 +161009,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.001 191.1 +63: Time: 0.002 0.001 188.1 63: (ns/day) (hour/ns) -63: Performance: 573.600 0.042 +63: Performance: 902.960 0.027 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (115 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (12 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -160776,13 +161083,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 21 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.1 +63: Time: 0.002 0.001 195.5 63: (ns/day) (hour/ns) -63: Performance: 180.960 0.133 +63: Performance: 1330.294 0.018 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160798,9 +161102,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.084 0.042 199.8 +63: Time: 0.002 0.001 194.6 63: (ns/day) (hour/ns) -63: Performance: 18.528 1.295 +63: Performance: 877.925 0.027 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160816,13 +161120,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.081 0.041 199.6 +63: Time: 0.002 0.001 189.8 63: (ns/day) (hour/ns) -63: Performance: 19.187 1.251 +63: Performance: 794.710 0.030 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (108 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (12 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -160893,9 +161197,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.146 0.073 199.9 +63: Time: 0.002 0.001 194.1 63: (ns/day) (hour/ns) -63: Performance: 20.094 1.194 +63: Performance: 1289.367 0.019 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -160913,9 +161217,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.082 0.041 199.7 +63: Time: 0.002 0.001 192.5 63: (ns/day) (hour/ns) -63: Performance: 19.002 1.263 +63: Performance: 877.216 0.027 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -160933,14 +161237,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.079 0.039 199.6 +63: Time: 0.002 0.001 188.2 63: (ns/day) (hour/ns) -63: Performance: 19.721 1.217 +63: Performance: 811.518 0.030 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (169 ms) -63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1046 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (13 ms) +63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (96 ms total) 63: 63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -161022,9 +161326,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.116 0.058 199.8 +63: Time: 0.002 0.001 190.9 63: (ns/day) (hour/ns) -63: Performance: 25.328 0.948 +63: Performance: 1785.679 0.013 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -161040,13 +161344,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 11 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.065 0.032 199.5 +63: Time: 0.001 0.001 189.6 63: (ns/day) (hour/ns) -63: Performance: 24.053 0.998 +63: Performance: 1262.675 0.019 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -161062,17 +161363,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 15 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 198.6 +63: Time: 0.002 0.001 191.4 63: (ns/day) (hour/ns) -63: Performance: 67.721 0.354 +63: Performance: 808.901 0.030 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (120 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -161152,9 +161450,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.011 0.005 198.6 +63: Time: 0.002 0.001 194.7 63: (ns/day) (hour/ns) -63: Performance: 269.823 0.089 +63: Performance: 1389.399 0.017 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -161171,9 +161469,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.0 +63: Time: 0.002 0.001 194.1 63: (ns/day) (hour/ns) -63: Performance: 96.568 0.249 +63: Performance: 922.367 0.026 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -161190,14 +161488,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.079 0.040 199.6 +63: Time: 0.002 0.001 189.8 63: (ns/day) (hour/ns) -63: Performance: 19.602 1.224 +63: Performance: 625.766 0.038 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (92 ms) -63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (212 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) +63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (24 ms total) 63: 63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -161268,9 +161566,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.115 0.058 199.8 +63: Time: 0.002 0.001 191.1 63: (ns/day) (hour/ns) -63: Performance: 25.532 0.940 +63: Performance: 1842.283 0.013 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161285,13 +161583,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 10 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.6 +63: Time: 0.001 0.001 189.4 63: (ns/day) (hour/ns) -63: Performance: 24.348 0.986 +63: Performance: 1260.236 0.019 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161306,17 +161601,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 11 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.6 +63: Time: 0.001 0.001 190.3 63: (ns/day) (hour/ns) -63: Performance: 24.229 0.991 +63: Performance: 1157.378 0.021 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (139 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -161385,9 +161677,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.118 0.059 199.8 +63: Time: 0.002 0.001 191.1 63: (ns/day) (hour/ns) -63: Performance: 24.769 0.969 +63: Performance: 1862.895 0.013 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161402,13 +161694,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 10 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.066 0.033 199.6 +63: Time: 0.001 0.001 189.5 63: (ns/day) (hour/ns) -63: Performance: 23.360 1.027 +63: Performance: 1253.937 0.019 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161423,17 +161712,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 10 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.066 0.033 199.6 +63: Time: 0.001 0.001 189.9 63: (ns/day) (hour/ns) -63: Performance: 23.408 1.025 +63: Performance: 1168.574 0.021 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (144 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -161512,9 +161798,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.115 0.058 199.7 +63: Time: 0.001 0.001 190.9 63: (ns/day) (hour/ns) -63: Performance: 25.531 0.940 +63: Performance: 1881.672 0.013 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161529,13 +161815,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 11 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.6 +63: Time: 0.001 0.001 189.0 63: (ns/day) (hour/ns) -63: Performance: 24.208 0.991 +63: Performance: 1227.047 0.020 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161551,13 +161834,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 189.0 +63: Time: 0.001 0.001 189.4 63: (ns/day) (hour/ns) -63: Performance: 1143.981 0.021 +63: Performance: 1192.065 0.020 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (105 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -161636,9 +161919,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.119 0.059 199.8 +63: Time: 0.001 0.001 191.3 63: (ns/day) (hour/ns) -63: Performance: 24.717 0.971 +63: Performance: 1897.903 0.013 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161653,13 +161936,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 10 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.066 0.033 199.6 +63: Time: 0.001 0.001 189.6 63: (ns/day) (hour/ns) -63: Performance: 23.386 1.026 +63: Performance: 1222.906 0.020 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161674,17 +161954,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 10 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.066 0.033 199.7 +63: Time: 0.001 0.001 188.7 63: (ns/day) (hour/ns) -63: Performance: 23.492 1.022 +63: Performance: 1189.023 0.020 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (143 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -161753,9 +162030,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.132 0.066 199.9 +63: Time: 0.002 0.001 194.5 63: (ns/day) (hour/ns) -63: Performance: 22.265 1.078 +63: Performance: 1415.578 0.017 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161771,9 +162048,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.074 0.037 199.8 +63: Time: 0.002 0.001 193.8 63: (ns/day) (hour/ns) -63: Performance: 20.926 1.147 +63: Performance: 866.266 0.028 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161789,13 +162066,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.072 0.036 199.6 +63: Time: 0.002 0.001 188.9 63: (ns/day) (hour/ns) -63: Performance: 21.680 1.107 +63: Performance: 840.807 0.029 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (155 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (12 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -161864,9 +162141,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.136 0.068 199.9 +63: Time: 0.002 0.001 194.5 63: (ns/day) (hour/ns) -63: Performance: 21.525 1.115 +63: Performance: 1377.901 0.017 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161882,9 +162159,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.077 0.038 199.8 +63: Time: 0.002 0.001 193.9 63: (ns/day) (hour/ns) -63: Performance: 20.301 1.182 +63: Performance: 846.920 0.028 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161900,13 +162177,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.074 0.037 199.5 +63: Time: 0.002 0.001 188.9 63: (ns/day) (hour/ns) -63: Performance: 21.019 1.142 +63: Performance: 841.241 0.029 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (159 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (12 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -161977,9 +162254,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.153 0.077 199.9 +63: Time: 0.002 0.001 195.0 63: (ns/day) (hour/ns) -63: Performance: 19.140 1.254 +63: Performance: 1262.934 0.019 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161995,9 +162272,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.086 0.043 199.8 +63: Time: 0.002 0.001 193.5 63: (ns/day) (hour/ns) -63: Performance: 18.117 1.325 +63: Performance: 825.276 0.029 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162013,14 +162290,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.083 0.042 199.7 +63: Time: 0.002 0.001 188.3 63: (ns/day) (hour/ns) -63: Performance: 18.619 1.289 +63: Performance: 761.497 0.032 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (177 ms) -63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1025 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms) +63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (83 ms total) 63: 63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 63: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -162091,9 +162368,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.259 0.129 199.9 +63: Time: 0.003 0.001 195.2 63: (ns/day) (hour/ns) -63: Performance: 11.346 2.115 +63: Performance: 984.435 0.024 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162109,9 +162386,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.140 0.070 199.8 +63: Time: 0.002 0.001 193.9 63: (ns/day) (hour/ns) -63: Performance: 11.077 2.167 +63: Performance: 719.976 0.033 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162127,14 +162404,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.122 0.061 199.7 +63: Time: 0.002 0.001 189.1 63: (ns/day) (hour/ns) -63: Performance: 12.707 1.889 +63: Performance: 673.862 0.036 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (277 ms) -63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (277 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) +63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (13 ms total) 63: 63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -162234,9 +162511,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.150 0.075 199.8 +63: Time: 0.002 0.001 190.0 63: (ns/day) (hour/ns) -63: Performance: 19.520 1.230 +63: Performance: 1668.633 0.014 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -162253,9 +162530,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.074 0.037 199.6 +63: Time: 0.001 0.001 189.2 63: (ns/day) (hour/ns) -63: Performance: 20.892 1.149 +63: Performance: 1113.517 0.022 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -162272,13 +162549,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.074 0.037 199.6 +63: Time: 0.001 0.001 189.4 63: (ns/day) (hour/ns) -63: Performance: 21.010 1.142 +63: Performance: 1058.926 0.023 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (180 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -162376,9 +162653,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.165 0.083 199.9 +63: Time: 0.002 0.001 194.8 63: (ns/day) (hour/ns) -63: Performance: 17.770 1.351 +63: Performance: 1308.537 0.018 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -162395,9 +162672,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.093 0.047 199.8 +63: Time: 0.002 0.001 193.3 63: (ns/day) (hour/ns) -63: Performance: 16.707 1.437 +63: Performance: 818.442 0.029 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -162414,18 +162691,18 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.060 0.030 199.5 +63: Time: 0.002 0.001 189.4 63: (ns/day) (hour/ns) -63: Performance: 25.748 0.932 +63: Performance: 780.074 0.031 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (177 ms) -63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (357 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms) +63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (26 ms total) 63: 63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -63: Setting the AWH bias MC random seed to 1052616685 +63: Setting the AWH bias MC random seed to -269231689 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -162456,7 +162733,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -411248134 +63: Setting the AWH bias MC random seed to 1997733631 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -162536,9 +162813,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.168 0.084 199.8 +63: Time: 0.004 0.002 192.1 63: (ns/day) (hour/ns) -63: Performance: 17.475 1.373 +63: Performance: 759.910 0.032 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162553,13 +162830,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 14 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.208 0.104 199.8 +63: Time: 0.003 0.001 190.1 63: (ns/day) (hour/ns) -63: Performance: 7.477 3.210 +63: Performance: 531.014 0.045 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162574,19 +162848,16 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 37 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.128 0.064 199.7 +63: Time: 0.003 0.002 190.7 63: (ns/day) (hour/ns) -63: Performance: 12.123 1.980 +63: Performance: 436.963 0.055 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (349 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (36 ms) 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -63: Setting the AWH bias MC random seed to -72516163 +63: Setting the AWH bias MC random seed to -580927525 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -162617,7 +162888,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -348135697 +63: Setting the AWH bias MC random seed to -570772554 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -162697,9 +162968,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.209 0.105 199.8 +63: Time: 0.004 0.002 192.8 63: (ns/day) (hour/ns) -63: Performance: 14.034 1.710 +63: Performance: 701.183 0.034 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162715,9 +162986,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.114 0.057 199.7 +63: Time: 0.003 0.001 190.7 63: (ns/day) (hour/ns) -63: Performance: 13.634 1.760 +63: Performance: 525.877 0.046 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162733,14 +163004,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.110 0.055 199.7 +63: Time: 0.003 0.002 190.4 63: (ns/day) (hour/ns) -63: Performance: 14.143 1.697 +63: Performance: 472.064 0.051 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (272 ms) -63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (621 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (36 ms) +63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (73 ms total) 63: 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 63: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -162833,9 +163104,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.238 0.119 199.9 +63: Time: 0.008 0.004 197.8 63: (ns/day) (hour/ns) -63: Performance: 12.319 1.948 +63: Performance: 384.197 0.062 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162851,9 +163122,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.133 0.067 199.9 +63: Time: 0.005 0.003 196.5 63: (ns/day) (hour/ns) -63: Performance: 11.692 2.053 +63: Performance: 307.340 0.078 63: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162869,14 +163140,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.129 0.064 199.6 +63: Time: 0.005 0.003 192.2 63: (ns/day) (hour/ns) -63: Performance: 12.069 1.989 +63: Performance: 290.789 0.083 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (300 ms) -63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (300 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (49 ms) +63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (49 ms total) 63: 63: [----------] 3 tests from Checking/InitialConstraintsTest 63: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -162907,7 +163178,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -1476468997 +63: Setting the LD random seed to 992935422 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -162931,15 +163202,12 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 13 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.0 +63: Time: 0.001 0.001 185.1 63: (ns/day) (hour/ns) -63: Performance: 13.671 1.756 +63: Performance: 341.714 0.070 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (23 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (4 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/1 63: Number of degrees of freedom in T-Coupling group rest is 11.00 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -162968,7 +163236,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -170493969 +63: Setting the LD random seed to -659565569 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -162993,11 +163261,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.1 +63: Time: 0.001 0.001 186.6 63: (ns/day) (hour/ns) -63: Performance: 9.440 2.542 +63: Performance: 255.113 0.094 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (26 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (4 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -163032,7 +163300,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -3149889 +63: Setting the LD random seed to -175374497 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -163057,17 +163325,17 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.018 199.3 +63: Time: 0.001 0.001 184.3 63: (ns/day) (hour/ns) -63: Performance: 9.424 2.547 +63: Performance: 330.948 0.073 63: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (29 ms) -63: [----------] 3 tests from Checking/InitialConstraintsTest (79 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (4 ms) +63: [----------] 3 tests from Checking/InitialConstraintsTest (14 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 76 tests from 13 test suites ran. (13762 ms total) +63: [==========] 76 tests from 13 test suites ran. (1597 ms total) 63: [ PASSED ] 76 tests. -63/87 Test #63: MdrunIOTests .............................. Passed 13.78 sec +63/87 Test #63: MdrunIOTests .............................. Passed 1.61 sec test 64 Start 64: MdrunTestsOneRank @@ -163118,7 +163386,7 @@ 64: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 64: starting mdrun 'Channel_coco in octane membrane' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -1245185 +64: Setting the LD random seed to -1242386947 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -163160,13 +163428,13 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 25 % of the run time was spent in pair search, +64: NOTE: 39 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.508 0.254 199.9 +64: Time: 0.372 0.186 199.9 64: (ns/day) (hour/ns) -64: Performance: 5.100 4.706 +64: Performance: 6.958 3.449 64: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 64: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 64: @@ -163191,15 +163459,15 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 16 % of the run time was spent in pair search, +64: NOTE: 25 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.449 0.225 199.9 +64: Time: 0.242 0.121 199.9 64: (ns/day) (hour/ns) -64: Performance: 5.766 4.163 -64: [ OK ] CompelTest.SwapCanRun (876 ms) -64: [----------] 1 test from CompelTest (876 ms total) +64: Performance: 10.713 2.240 +64: [ OK ] CompelTest.SwapCanRun (668 ms) +64: [----------] 1 test from CompelTest (668 ms total) 64: 64: [----------] 6 tests from BondedInteractionsTest 64: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -163241,21 +163509,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 46 % of the run time was spent in pair search, +64: NOTE: 18 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.121 0.061 199.9 +64: Time: 0.000 0.000 184.2 64: (ns/day) (hour/ns) -64: Performance: 1.424 16.859 -64: Setting the LD random seed to -1157372420 +64: Performance: 492.375 0.049 +64: Setting the LD random seed to -691143188 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalBondWorks (91 ms) +64: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -163295,21 +163563,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 67 % of the run time was spent in pair search, +64: NOTE: 16 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.062 0.031 199.8 +64: Time: 0.000 0.000 185.4 64: (ns/day) (hour/ns) -64: Performance: 2.805 8.556 -64: Setting the LD random seed to -160924737 +64: Performance: 538.466 0.045 +64: Setting the LD random seed to -269484298 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (62 ms) +64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 64: [ RUN ] BondedInteractionsTest.NormalAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -163349,21 +163617,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.004 199.1 +64: Time: 0.000 0.000 184.4 64: (ns/day) (hour/ns) -64: Performance: 19.456 1.234 -64: Setting the LD random seed to -1217777923 +64: Performance: 495.065 0.048 +64: Setting the LD random seed to -1073808132 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalAngleWorks (9 ms) +64: [ OK ] BondedInteractionsTest.NormalAngleWorks (3 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -163403,21 +163671,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 68 % of the run time was spent in pair search, +64: NOTE: 16 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.017 0.008 199.4 +64: Time: 0.000 0.000 183.6 64: (ns/day) (hour/ns) -64: Performance: 10.227 2.347 -64: Setting the LD random seed to -318873729 +64: Performance: 522.173 0.046 +64: Setting the LD random seed to -168190019 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (14 ms) +64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) 64: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -163457,21 +163725,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.004 199.1 +64: Time: 0.000 0.000 183.3 64: (ns/day) (hour/ns) -64: Performance: 19.664 1.221 -64: Setting the LD random seed to 1591981950 +64: Performance: 479.984 0.050 +64: Setting the LD random seed to 2076039167 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (9 ms) +64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -163511,22 +163779,22 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 39 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.009 0.004 198.9 +64: Time: 0.000 0.000 183.9 64: (ns/day) (hour/ns) -64: Performance: 19.415 1.236 -64: Setting the LD random seed to -1073812481 +64: Performance: 511.125 0.047 +64: Setting the LD random seed to -428802069 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (10 ms) -64: [----------] 6 tests from BondedInteractionsTest (197 ms total) +64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) +64: [----------] 6 tests from BondedInteractionsTest (24 ms total) 64: 64: [----------] 2 tests from BoxDeformationTest 64: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -163561,26 +163829,26 @@ 64: starting mdrun 'Argon' 64: 0 steps, 0.0 ps. 64: -64: NOTE: 30 % of the run time was spent in pair search, +64: NOTE: 26 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.012 0.006 198.1 +64: Time: 0.000 0.000 161.1 64: (ns/day) (hour/ns) -64: Performance: 28.202 0.851 +64: Performance: 1154.101 0.021 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 469203801 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -638656641 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: -64: Setting gen_seed to -1142460417 +64: Setting gen_seed to -1091592324 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (13 ms) +64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) 64: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -163608,7 +163876,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 20 steps, 0.0 ps. -64: Setting the LD random seed to -83986502 +64: Setting the LD random seed to -540019719 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -163627,12 +163895,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.373 0.187 199.9 +64: Time: 0.113 0.057 199.8 64: (ns/day) (hour/ns) -64: Performance: 19.445 1.234 +64: Performance: 64.207 0.374 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (471 ms) -64: [----------] 2 tests from BoxDeformationTest (485 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (329 ms) +64: [----------] 2 tests from BoxDeformationTest (334 ms total) 64: 64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -163670,7 +163938,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 721158126 +64: Setting the LD random seed to -41960963 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -163691,9 +163959,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.110 0.055 199.8 +64: Time: 0.007 0.004 197.3 64: (ns/day) (hour/ns) -64: Performance: 7.817 3.070 +64: Performance: 119.537 0.201 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -163728,7 +163996,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -134520865 +64: Setting the LD random seed to -268448932 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -163748,14 +164016,10 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 20 % of the run time was spent in domain decomposition, -64: 1 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.128 0.064 199.8 +64: Time: 0.005 0.003 196.4 64: (ns/day) (hour/ns) -64: Performance: 6.739 3.561 +64: Performance: 165.853 0.145 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -163763,7 +164027,7 @@ 64: 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (211 ms) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (35 ms) 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -163799,7 +164063,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -75498049 +64: Setting the LD random seed to -1224998925 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -163820,9 +164084,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.095 0.048 199.8 +64: Time: 0.007 0.003 197.4 64: (ns/day) (hour/ns) -64: Performance: 9.085 2.642 +64: Performance: 123.572 0.194 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -163859,7 +164123,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -8388657 +64: Setting the LD random seed to 1878114298 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -163880,17 +164144,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.083 0.041 199.7 +64: Time: 0.005 0.003 196.3 64: (ns/day) (hour/ns) -64: Performance: 10.435 2.300 +64: Performance: 161.276 0.149 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (132 ms) -64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (344 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (30 ms) +64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (66 ms total) 64: 64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -163921,7 +164185,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 1072389821 +64: Setting the LD random seed to 2130411323 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -163936,9 +164200,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.040 0.020 199.5 +64: Time: 0.001 0.001 186.9 64: (ns/day) (hour/ns) -64: Performance: 21.787 1.102 +64: Performance: 721.601 0.033 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -163968,7 +164232,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -338225234 +64: Setting the LD random seed to 1811590653 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -163983,17 +164247,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.046 0.023 199.5 +64: Time: 0.001 0.001 187.6 64: (ns/day) (hour/ns) -64: Performance: 18.765 1.279 +64: Performance: 593.300 0.040 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (60 ms) -64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (60 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (10 ms) +64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (10 ms total) 64: 64: [----------] 12 tests from FreezeWorks/FreezeGroupTest 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -164070,12 +164334,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.086 0.043 199.8 +64: Time: 0.002 0.001 191.0 64: (ns/day) (hour/ns) -64: Performance: 18.052 1.329 +64: Performance: 834.568 0.029 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (58 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (11 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -164149,12 +164413,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.089 0.044 199.7 +64: Time: 0.002 0.001 191.2 64: (ns/day) (hour/ns) -64: Performance: 17.500 1.371 +64: Performance: 827.579 0.029 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (60 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (10 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -164229,12 +164493,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.086 0.043 199.7 +64: Time: 0.002 0.001 190.8 64: (ns/day) (hour/ns) -64: Performance: 18.031 1.331 +64: Performance: 800.759 0.030 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (59 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (11 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -164309,12 +164573,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.114 0.057 199.8 +64: Time: 0.002 0.001 191.2 64: (ns/day) (hour/ns) -64: Performance: 13.611 1.763 +64: Performance: 767.410 0.031 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (73 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (10 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -164388,12 +164652,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.072 0.036 199.6 +64: Time: 0.002 0.001 191.2 64: (ns/day) (hour/ns) -64: Performance: 21.656 1.108 +64: Performance: 764.890 0.031 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (79 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 64: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 64: Parrinello-Rahman is not implemented in md-vv. @@ -164467,12 +164731,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.106 0.053 199.8 +64: Time: 0.002 0.001 188.9 64: (ns/day) (hour/ns) -64: Performance: 14.628 1.641 +64: Performance: 740.407 0.032 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (96 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (13 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -164542,12 +164806,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.111 0.055 199.8 +64: Time: 0.002 0.001 192.0 64: (ns/day) (hour/ns) -64: Performance: 14.056 1.708 +64: Performance: 773.048 0.031 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (74 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (13 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -164617,12 +164881,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.108 0.054 199.8 +64: Time: 0.002 0.001 191.8 64: (ns/day) (hour/ns) -64: Performance: 14.421 1.664 +64: Performance: 794.130 0.030 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (73 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (13 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -164691,16 +164955,13 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 45 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 197.9 +64: Time: 0.002 0.001 176.4 64: (ns/day) (hour/ns) -64: Performance: 199.957 0.120 +64: Performance: 763.636 0.031 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (38 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (29 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -164770,12 +165031,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 196.8 +64: Time: 0.002 0.001 191.5 64: (ns/day) (hour/ns) -64: Performance: 188.504 0.127 +64: Performance: 773.232 0.031 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (65 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (29 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -164845,13 +165106,13 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.002 0.001 189.4 +64: Time: 0.002 0.001 191.5 64: (ns/day) (hour/ns) -64: Performance: 855.137 0.028 +64: Performance: 838.214 0.029 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (62 ms) -64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (742 ms total) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (29 ms) +64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (181 ms total) 64: 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -164897,7 +165158,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to 1325133555 +64: Setting gen_seed to -327352403 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -164905,15 +165166,12 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 11 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.064 0.032 199.6 +64: Time: 0.001 0.001 187.9 64: (ns/day) (hour/ns) -64: Performance: 48.402 0.496 +64: Performance: 2728.140 0.009 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (40 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -164956,7 +165214,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -1075874313 +64: Setting gen_seed to -945919489 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -164964,15 +165222,12 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 11 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.064 0.032 199.6 +64: Time: 0.001 0.001 188.3 64: (ns/day) (hour/ns) -64: Performance: 48.559 0.494 +64: Performance: 2704.387 0.009 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (40 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -165016,7 +165271,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -94259281 +64: Setting gen_seed to -671125259 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -165025,11 +165280,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.085 0.043 199.7 +64: Time: 0.001 0.001 188.9 64: (ns/day) (hour/ns) -64: Performance: 36.547 0.657 +64: Performance: 2430.321 0.010 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (49 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -165072,7 +165327,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -587501653 +64: Setting gen_seed to -50366465 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -165081,19 +165336,19 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.084 0.042 199.7 +64: Time: 0.001 0.001 189.5 64: (ns/day) (hour/ns) -64: Performance: 36.766 0.653 +64: Performance: 2202.222 0.011 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (49 ms) -64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (179 ms total) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms) +64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (18 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 28 tests from 7 test suites ran. (2946 ms total) +64: [==========] 28 tests from 7 test suites ran. (1358 ms total) 64: [ PASSED ] 27 tests. 64: [ SKIPPED ] 1 test, listed below: 64: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -64/87 Test #64: MdrunTestsOneRank ......................... Passed 2.97 sec +64/87 Test #64: MdrunTestsOneRank ......................... Passed 1.38 sec test 65 Start 65: MdrunTestsTwoRanks @@ -165144,7 +165399,7 @@ 65: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 65: starting mdrun 'Channel_coco in octane membrane' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -2101506 +65: Setting the LD random seed to -341573635 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -165189,19 +165444,25 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 12.8%. -65: The balanceable part of the MD step is 30%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 3.9%. +65: Average load imbalance: 25.3%. +65: The balanceable part of the MD step is 29%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 7.4%. 65: +65: NOTE: 7.4 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 11 % of the run time was spent in domain decomposition, -65: 26 % of the run time was spent in pair search, +65: NOTE: 5 % of the run time was spent in domain decomposition, +65: 30 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.938 0.235 399.8 +65: Time: 0.702 0.176 399.8 65: (ns/day) (hour/ns) -65: Performance: 5.523 4.346 +65: Performance: 7.379 3.252 65: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 65: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 65: @@ -165226,15 +165487,15 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 15 % of the run time was spent in pair search, +65: NOTE: 20 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.535 0.134 399.7 +65: Time: 0.504 0.126 399.7 65: (ns/day) (hour/ns) -65: Performance: 9.686 2.478 -65: [ OK ] CompelTest.SwapCanRun (1111 ms) -65: [----------] 1 test from CompelTest (1111 ms total) +65: Performance: 10.282 2.334 +65: [ OK ] CompelTest.SwapCanRun (681 ms) +65: [----------] 1 test from CompelTest (681 ms total) 65: 65: [----------] 6 tests from BondedInteractionsTest 65: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -165276,22 +165537,25 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 43 % of the run time was spent in domain decomposition, -65: 25 % of the run time was spent in pair search, +65: NOTE: 16 % of the run time was spent in domain decomposition, +65: 11 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 5 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.035 0.009 399.0 +65: Time: 0.001 0.000 376.7 65: (ns/day) (hour/ns) -65: Performance: 9.722 2.469 -65: Setting the LD random seed to -373307917 +65: Performance: 287.040 0.084 +65: Setting the LD random seed to -268436037 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalBondWorks (262 ms) +65: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -165331,22 +165595,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 30 % of the run time was spent in domain decomposition, -65: 7 % of the run time was spent in pair search, +65: NOTE: 19 % of the run time was spent in domain decomposition, +65: 12 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.070 0.018 399.5 +65: Time: 0.001 0.000 373.2 65: (ns/day) (hour/ns) -65: Performance: 4.912 4.886 -65: Setting the LD random seed to 2128216060 +65: Performance: 339.314 0.071 +65: Setting the LD random seed to -1377976345 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (109 ms) +65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) 65: [ RUN ] BondedInteractionsTest.NormalAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -165386,22 +165650,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 36 % of the run time was spent in domain decomposition, -65: 29 % of the run time was spent in pair search, +65: NOTE: 17 % of the run time was spent in domain decomposition, +65: 11 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.031 0.008 399.0 +65: Time: 0.001 0.000 376.6 65: (ns/day) (hour/ns) -65: Performance: 11.250 2.133 -65: Setting the LD random seed to 2004666357 +65: Performance: 285.008 0.084 +65: Setting the LD random seed to -547696020 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalAngleWorks (22 ms) +65: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -165441,22 +165705,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 34 % of the run time was spent in domain decomposition, -65: 22 % of the run time was spent in pair search, +65: NOTE: 17 % of the run time was spent in domain decomposition, +65: 12 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.041 0.010 399.1 +65: Time: 0.001 0.000 375.7 65: (ns/day) (hour/ns) -65: Performance: 8.434 2.845 -65: Setting the LD random seed to -175637781 +65: Performance: 317.050 0.076 +65: Setting the LD random seed to -67651857 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (65 ms) +65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) 65: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -165496,22 +165760,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 33 % of the run time was spent in domain decomposition, -65: 27 % of the run time was spent in pair search, +65: NOTE: 17 % of the run time was spent in domain decomposition, +65: 12 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.033 0.008 398.8 +65: Time: 0.001 0.000 374.2 65: (ns/day) (hour/ns) -65: Performance: 10.308 2.328 -65: Setting the LD random seed to -16832545 +65: Performance: 327.508 0.073 +65: Setting the LD random seed to -236322833 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (54 ms) +65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -165551,23 +165815,23 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 63 % of the run time was spent in domain decomposition, -65: 5 % of the run time was spent in pair search, +65: NOTE: 18 % of the run time was spent in domain decomposition, +65: 12 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.121 0.030 399.7 +65: Time: 0.001 0.000 374.1 65: (ns/day) (hour/ns) -65: Performance: 2.854 8.408 -65: Setting the LD random seed to 2139078013 +65: Performance: 316.634 0.076 +65: Setting the LD random seed to -1091635209 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (149 ms) -65: [----------] 6 tests from BondedInteractionsTest (663 ms total) +65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) +65: [----------] 6 tests from BondedInteractionsTest (34 ms total) 65: 65: [----------] 2 tests from BoxDeformationTest 65: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -165602,30 +165866,30 @@ 65: starting mdrun 'Argon' 65: 0 steps, 0.0 ps. 65: -65: NOTE: 12 % of the run time was spent in domain decomposition, -65: 10 % of the run time was spent in pair search, +65: NOTE: 18 % of the run time was spent in domain decomposition, +65: 19 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 30 % of the run time was spent communicating energies, +65: NOTE: 5 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.085 0.021 394.8 +65: Time: 0.001 0.000 304.4 65: (ns/day) (hour/ns) -65: Performance: 8.067 2.975 +65: Performance: 872.698 0.028 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -37800705 +65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -135300227 65: 65: Generated 1 of the 1 non-bonded parameter combinations 65: 65: Excluding 1 bonded neighbours molecule type 'Argon' 65: -65: Setting gen_seed to -68187926 +65: Setting gen_seed to -1191810113 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (60 ms) +65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) 65: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -165653,7 +165917,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 20 steps, 0.0 ps. -65: Setting the LD random seed to -143327267 +65: Setting the LD random seed to 1946124222 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -165673,19 +165937,19 @@ 65: 65: 65: Dynamic load balancing report: -65: DLB got disabled because it was unsuitable to use. -65: Average load imbalance: 12.6%. -65: The balanceable part of the MD step is 32%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 4.0%. +65: DLB was off during the run due to low measured imbalance. +65: Average load imbalance: 0.9%. +65: The balanceable part of the MD step is 67%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.6%. 65: 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.125 0.281 399.9 +65: Time: 0.142 0.036 398.6 65: (ns/day) (hour/ns) -65: Performance: 12.899 1.861 +65: Performance: 101.690 0.236 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (924 ms) -65: [----------] 2 tests from BoxDeformationTest (985 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (312 ms) +65: [----------] 2 tests from BoxDeformationTest (317 ms total) 65: 65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -165723,7 +165987,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 2088493047 +65: Setting the LD random seed to -547983405 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -165743,10 +166007,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 13 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.254 0.064 399.5 +65: Time: 0.012 0.003 386.7 65: (ns/day) (hour/ns) -65: Performance: 6.796 3.532 +65: Performance: 136.797 0.175 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -165781,7 +166048,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 1526721533 +65: Setting the LD random seed to -306462753 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -165801,10 +166068,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 16 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.200 0.050 399.5 +65: Time: 0.009 0.002 380.8 65: (ns/day) (hour/ns) -65: Performance: 8.637 2.779 +65: Performance: 174.460 0.138 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -165812,7 +166082,7 @@ 65: 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (235 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (71 ms) 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -165848,7 +166118,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -1064967 +65: Setting the LD random seed to 1541400479 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -165868,14 +166138,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 17 % of the run time was spent in domain decomposition, -65: 1 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 13 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.711 0.178 399.9 +65: Time: 0.014 0.004 386.9 65: (ns/day) (hour/ns) -65: Performance: 2.429 9.881 +65: Performance: 118.734 0.202 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -165912,7 +166181,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -219152452 +65: Setting the LD random seed to 2126376927 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -165932,22 +166201,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 10 % of the run time was spent in domain decomposition, -65: 5 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 15 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.197 0.049 399.5 +65: Time: 0.010 0.003 385.9 65: (ns/day) (hour/ns) -65: Performance: 8.756 2.741 +65: Performance: 166.142 0.144 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (447 ms) -65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (683 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (57 ms) +65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (128 ms total) 65: 65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -165978,7 +166246,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 133690231 +65: Setting the LD random seed to 243128134 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -165992,10 +166260,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 29 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.269 0.067 399.6 +65: Time: 0.004 0.001 369.8 65: (ns/day) (hour/ns) -65: Performance: 6.423 3.737 +65: Performance: 449.111 0.053 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -166025,7 +166296,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -8423427 +65: Setting the LD random seed to 2145229759 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -166039,22 +166310,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 9 % of the run time was spent in domain decomposition, -65: 13 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 39 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.136 0.034 399.1 +65: Time: 0.007 0.002 381.4 65: (ns/day) (hour/ns) -65: Performance: 12.696 1.890 +65: Performance: 223.655 0.107 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (211 ms) -65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (211 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (19 ms) +65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (19 ms total) 65: 65: [----------] 12 tests from FreezeWorks/FreezeGroupTest 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -166133,22 +166403,21 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 2.7%. -65: The balanceable part of the MD step is 58%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 1.6%. +65: Average load imbalance: 12.1%. +65: The balanceable part of the MD step is 39%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 4.7%. 65: 65: -65: NOTE: 13 % of the run time was spent in domain decomposition, -65: 6 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 16 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.266 0.067 398.3 +65: Time: 0.007 0.002 386.3 65: (ns/day) (hour/ns) -65: Performance: 11.625 2.065 +65: Performance: 444.133 0.054 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (216 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (16 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -166224,22 +166493,31 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 8.2%. -65: The balanceable part of the MD step is 56%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 4.7%. +65: Average load imbalance: 31.4%. +65: The balanceable part of the MD step is 43%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 13.6%. 65: +65: NOTE: 13.6 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 14 % of the run time was spent in domain decomposition, +65: NOTE: 10 % of the run time was spent in domain decomposition, 65: 4 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 18 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.265 0.066 398.3 +65: Time: 0.006 0.001 383.7 65: (ns/day) (hour/ns) -65: Performance: 11.708 2.050 +65: Performance: 538.377 0.045 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (174 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (15 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -166316,28 +166594,31 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 18.0%. -65: The balanceable part of the MD step is 54%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 9.7%. +65: Average load imbalance: 32.0%. +65: The balanceable part of the MD step is 43%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 13.9%. 65: -65: NOTE: 9.7 % of the available CPU time was lost due to load imbalance +65: NOTE: 13.9 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 12 % of the run time was spent in domain decomposition, -65: 5 % of the run time was spent in pair search, +65: NOTE: 10 % of the run time was spent in domain decomposition, +65: 4 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 17 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.292 0.073 399.5 +65: Time: 0.005 0.001 382.9 65: (ns/day) (hour/ns) -65: Performance: 10.636 2.257 +65: Performance: 550.230 0.044 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (441 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (13 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -166414,31 +166695,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 12.3%. -65: The balanceable part of the MD step is 61%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 7.5%. +65: Average load imbalance: 25.8%. +65: The balanceable part of the MD step is 47%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 12.1%. 65: -65: NOTE: 7.5 % of the available CPU time was lost due to load imbalance +65: NOTE: 12.1 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 20 % of the run time was spent in domain decomposition, -65: 1 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 6 % of the run time was spent communicating energies, +65: NOTE: 18 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.919 0.230 399.9 +65: Time: 0.006 0.002 385.1 65: (ns/day) (hour/ns) -65: Performance: 3.382 7.096 +65: Performance: 503.666 0.048 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (370 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (13 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -166514,28 +166791,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 16.3%. -65: The balanceable part of the MD step is 55%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 9.0%. +65: Average load imbalance: 25.8%. +65: The balanceable part of the MD step is 48%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 12.3%. 65: -65: NOTE: 9.0 % of the available CPU time was lost due to load imbalance +65: NOTE: 12.3 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 14 % of the run time was spent in domain decomposition, -65: 7 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 19 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.456 0.114 399.7 +65: Time: 0.006 0.002 385.3 65: (ns/day) (hour/ns) -65: Performance: 6.817 3.521 +65: Performance: 497.900 0.048 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (275 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (14 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 65: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 65: Parrinello-Rahman is not implemented in md-vv. @@ -166608,17 +166884,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 33 % of the run time was spent in domain decomposition, -65: 8 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 16 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.833 0.208 399.9 +65: Time: 0.005 0.001 385.9 65: (ns/day) (hour/ns) -65: Performance: 3.734 6.427 +65: Performance: 593.592 0.040 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (371 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (20 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -166687,13 +166962,16 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 16 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.340 0.085 399.7 +65: Time: 0.005 0.001 385.4 65: (ns/day) (hour/ns) -65: Performance: 9.137 2.627 +65: Performance: 574.055 0.042 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (203 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (19 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -166762,16 +167040,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 7 % of the run time was spent communicating energies, +65: NOTE: 20 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.320 0.080 399.6 +65: Time: 0.004 0.001 382.4 65: (ns/day) (hour/ns) -65: Performance: 9.715 2.470 +65: Performance: 672.057 0.036 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (175 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (14 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -166840,17 +167118,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 15 % of the run time was spent in domain decomposition, -65: 1 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 20 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.340 0.085 399.6 +65: Time: 0.004 0.001 380.0 65: (ns/day) (hour/ns) -65: Performance: 9.134 2.627 +65: Performance: 693.123 0.035 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (150 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (59 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -166919,17 +167196,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 34 % of the run time was spent in domain decomposition, -65: 1 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 19 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.580 0.145 399.8 +65: Time: 0.004 0.001 383.0 65: (ns/day) (hour/ns) -65: Performance: 5.363 4.475 +65: Performance: 692.681 0.035 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (422 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (62 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -166998,14 +167274,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 20 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.302 0.076 398.4 +65: Time: 0.004 0.001 381.7 65: (ns/day) (hour/ns) -65: Performance: 10.265 2.338 +65: Performance: 683.249 0.035 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (147 ms) -65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (2952 ms total) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (60 ms) +65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (310 ms total) 65: 65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -167051,7 +167330,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 997195759 +65: Setting gen_seed to -575080578 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -167062,21 +167341,24 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 3.2%. -65: The balanceable part of the MD step is 47%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 1.5%. +65: Average load imbalance: 8.7%. +65: The balanceable part of the MD step is 44%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 3.8%. 65: 65: -65: NOTE: 29 % of the run time was spent in domain decomposition, +65: NOTE: 10 % of the run time was spent in domain decomposition, 65: 5 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 21 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.266 0.066 399.6 +65: Time: 0.003 0.001 380.9 65: (ns/day) (hour/ns) -65: Performance: 23.400 1.026 +65: Performance: 1718.609 0.014 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (163 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -167119,7 +167401,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -8578066 +65: Setting gen_seed to -315138081 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -167130,21 +167412,24 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 0.1%. -65: The balanceable part of the MD step is 57%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.0%. +65: Average load imbalance: 8.3%. +65: The balanceable part of the MD step is 45%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 3.7%. 65: 65: -65: NOTE: 11 % of the run time was spent in domain decomposition, -65: 7 % of the run time was spent in pair search, +65: NOTE: 10 % of the run time was spent in domain decomposition, +65: 5 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 22 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.225 0.056 399.6 +65: Time: 0.003 0.001 380.6 65: (ns/day) (hour/ns) -65: Performance: 27.582 0.870 +65: Performance: 1744.579 0.014 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (317 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -167188,7 +167473,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -141820033 +65: Setting gen_seed to -7233747 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -167199,26 +167484,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 14.2%. -65: The balanceable part of the MD step is 45%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 6.4%. +65: Average load imbalance: 0.9%. +65: The balanceable part of the MD step is 50%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.5%. 65: -65: NOTE: 6.4 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 11 % of the run time was spent communicating energies, +65: NOTE: 26 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.079 0.270 399.9 +65: Time: 0.006 0.002 374.6 65: (ns/day) (hour/ns) -65: Performance: 5.762 4.165 +65: Performance: 986.686 0.024 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (326 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (11 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -167261,7 +167540,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -1478562833 +65: Setting gen_seed to -1479420355 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -167272,28 +167551,34 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 0.8%. -65: The balanceable part of the MD step is 50%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.4%. +65: Average load imbalance: 13.4%. +65: The balanceable part of the MD step is 46%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 6.2%. 65: +65: NOTE: 6.2 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 7 % of the run time was spent communicating energies, +65: NOTE: 23 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.596 0.149 399.8 +65: Time: 0.007 0.002 377.3 65: (ns/day) (hour/ns) -65: Performance: 10.429 2.301 +65: Performance: 846.591 0.028 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (232 ms) -65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (1040 ms total) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (11 ms) +65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (35 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 28 tests from 7 test suites ran. (7719 ms total) +65: [==========] 28 tests from 7 test suites ran. (1596 ms total) 65: [ PASSED ] 27 tests. 65: [ SKIPPED ] 1 test, listed below: 65: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 7.75 sec +65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 1.62 sec test 66 Start 66: MdrunSingleRankAlgorithmsTests @@ -167335,7 +167620,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Alanine dipeptide in vacuo' 66: 200 steps, 0.4 ps. -66: Setting the LD random seed to -1698563650 +66: Setting the LD random seed to -367532114 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -167368,11 +167653,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 2.478 1.239 200.0 +66: Time: 0.022 0.011 199.0 66: (ns/day) (hour/ns) -66: Performance: 28.027 0.856 -66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (1282 ms) -66: [----------] 1 test from DispersionCorrectionTest (1282 ms total) +66: Performance: 3100.694 0.008 +66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (57 ms) +66: [----------] 1 test from DispersionCorrectionTest (57 ms total) 66: 66: [----------] 1 test from OriresTest 66: [ RUN ] OriresTest.OriresCanRun @@ -167401,7 +167686,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 66: 10 steps, 0.0 ps. -66: Setting the LD random seed to -2131970 +66: Setting the LD random seed to -992677891 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -167428,11 +167713,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.164 0.082 199.8 +66: Time: 0.010 0.005 197.9 66: (ns/day) (hour/ns) -66: Performance: 23.200 1.034 -66: [ OK ] OriresTest.OriresCanRun (468 ms) -66: [----------] 1 test from OriresTest (468 ms total) +66: Performance: 384.626 0.062 +66: [ OK ] OriresTest.OriresCanRun (319 ms) +66: [----------] 1 test from OriresTest (320 ms total) 66: 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -167464,7 +167749,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to 770832254 +66: Setting the LD random seed to -2135457 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -167483,13 +167768,13 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.407 0.204 199.9 +66: Time: 0.028 0.014 199.3 66: (ns/day) (hour/ns) -66: Performance: 22.270 1.078 +66: Performance: 318.523 0.075 66: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 66: -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (232 ms) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (27 ms) 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 66: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 66: The supported numbers are > 1. @@ -167533,7 +167818,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -1074299148 +66: Setting the LD random seed to -404111943 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -167550,18 +167835,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.392 0.196 199.9 +66: Time: 0.014 0.007 198.9 66: (ns/day) (hour/ns) -66: Performance: 23.122 1.038 +66: Performance: 639.035 0.038 66: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (211 ms) -66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (443 ms total) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (15 ms) +66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (42 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 5 tests from 3 test suites ran. (2220 ms total) +66: [==========] 5 tests from 3 test suites ran. (453 ms total) 66: [ PASSED ] 5 tests. -66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 2.24 sec +66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 0.48 sec test 67 Start 67: Minimize1RankTests @@ -167632,7 +167917,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (322 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (290 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -167697,7 +167982,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (329 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (273 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -167762,7 +168047,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (90 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (57 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -167834,7 +168119,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (97 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (58 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -167915,7 +168200,7 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (79 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -168003,8 +168288,8 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (109 ms) -67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1028 ms total) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) +67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (699 ms total) 67: 67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -168056,7 +168341,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (9 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -168109,7 +168394,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (11 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -168172,7 +168457,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (11 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -168235,7 +168520,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (82 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (58 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -168301,7 +168586,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (101 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (58 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -168382,13 +168667,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (85 ms) -67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (301 ms total) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (57 ms) +67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (186 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 12 tests from 2 test suites ran. (1352 ms total) +67: [==========] 12 tests from 2 test suites ran. (909 ms total) 67: [ PASSED ] 12 tests. -67/87 Test #67: Minimize1RankTests ........................ Passed 1.37 sec +67/87 Test #67: Minimize1RankTests ........................ Passed 0.93 sec test 68 Start 68: Minimize2RankTests @@ -168459,7 +168744,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (436 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (290 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -168524,7 +168809,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (695 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (270 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -168589,7 +168874,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (120 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (60 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -168661,7 +168946,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (126 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (61 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -168742,7 +169027,7 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (106 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -168830,8 +169115,8 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (201 ms) -68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1687 ms total) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) +68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (705 ms total) 68: 68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -168883,7 +169168,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (97 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -168936,7 +169221,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (59 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -169034,7 +169319,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (128 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (59 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -169100,7 +169385,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (384 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (59 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -169145,13 +169430,13 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (59 ms) -68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (732 ms total) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (55 ms) +68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (185 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 2 test suites ran. (2444 ms total) +68: [==========] 12 tests from 2 test suites ran. (915 ms total) 68: [ PASSED ] 12 tests. -68/87 Test #68: Minimize2RankTests ........................ Passed 2.46 sec +68/87 Test #68: Minimize2RankTests ........................ Passed 0.94 sec test 69 Start 69: MdrunNonIntegratorTests @@ -169172,9 +169457,9 @@ 69: 69: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 69: total useful -69: Ewald all geom. 4xM 0.264 0.2640 4.0136 2.3853 -69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (33 ms) -69: [----------] 1 test from NonbondedBenchTest (33 ms total) +69: Ewald all geom. 4xM 0.232 0.2323 4.5614 2.7109 +69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (26 ms) +69: [----------] 1 test from NonbondedBenchTest (26 ms total) 69: 69: [----------] 5 tests from NormalModesWorks/NormalModesTest 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 @@ -169248,7 +169533,7 @@ 69: Full matrix storage format, nrow=18, ncols=18 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (118 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (6 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: @@ -169329,7 +169614,7 @@ 69: Full matrix storage format, nrow=768, ncols=768 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (6111 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (737 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: @@ -169401,7 +169686,7 @@ 69: Full matrix storage format, nrow=18, ncols=18 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (411 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (277 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: @@ -169478,7 +169763,7 @@ 69: Full matrix storage format, nrow=9, ncols=9 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (346 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (268 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: @@ -169546,8 +169831,8 @@ 69: Full matrix storage format, nrow=18, ncols=18 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (180 ms) -69: [----------] 5 tests from NormalModesWorks/NormalModesTest (7173 ms total) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (5 ms) +69: [----------] 5 tests from NormalModesWorks/NormalModesTest (1298 ms total) 69: 69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -169598,9 +169883,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.115 0.057 199.8 +69: Time: 0.002 0.001 191.4 69: (ns/day) (hour/ns) -69: Performance: 25.576 0.938 +69: Performance: 1861.769 0.013 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -169616,18 +169901,18 @@ 69: trr version: GMX_trn_file (double precision) 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 49 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.7 +69: Time: 0.001 0.000 191.1 69: (ns/day) (hour/ns) -69: Performance: 86.929 0.276 +69: Performance: 4260.438 0.006 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (84 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (6 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -169676,9 +169961,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.130 0.065 199.9 +69: Time: 0.002 0.001 194.9 69: (ns/day) (hour/ns) -69: Performance: 22.540 1.065 +69: Performance: 1544.396 0.016 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -169693,18 +169978,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 49 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.017 199.7 +69: Time: 0.001 0.000 191.9 69: (ns/day) (hour/ns) -69: Performance: 88.210 0.272 +69: Performance: 3857.604 0.006 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (89 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (6 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -169749,9 +170034,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.110 0.055 199.9 +69: Time: 0.001 0.001 192.4 69: (ns/day) (hour/ns) -69: Performance: 26.615 0.902 +69: Performance: 2109.070 0.011 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 69: @@ -169767,18 +170052,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 43 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.037 0.019 199.8 +69: Time: 0.001 0.000 191.7 69: (ns/day) (hour/ns) -69: Performance: 79.129 0.303 +69: Performance: 4416.196 0.005 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (83 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (6 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -169823,9 +170108,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.020 199.4 +69: Time: 0.001 0.001 192.2 69: (ns/day) (hour/ns) -69: Performance: 75.174 0.319 +69: Performance: 2065.927 0.012 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 69: @@ -169841,18 +170126,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 56 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.201 0.100 199.9 +69: Time: 0.001 0.000 191.1 69: (ns/day) (hour/ns) -69: Performance: 14.635 1.640 +69: Performance: 4140.184 0.006 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (148 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (6 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -169909,13 +170194,10 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 10 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.133 0.066 199.8 +69: Time: 0.002 0.001 192.4 69: (ns/day) (hour/ns) -69: Performance: 22.132 1.084 +69: Performance: 1560.039 0.015 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -169930,18 +170212,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 49 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.7 +69: Time: 0.001 0.000 191.8 69: (ns/day) (hour/ns) -69: Performance: 86.177 0.278 +69: Performance: 3510.310 0.007 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (372 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (279 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -169999,9 +170281,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.161 0.081 199.9 +69: Time: 0.002 0.001 195.1 69: (ns/day) (hour/ns) -69: Performance: 18.187 1.320 +69: Performance: 1241.054 0.019 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -170016,18 +170298,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 48 % of the run time was spent in pair search, +69: NOTE: 25 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.6 +69: Time: 0.001 0.000 192.2 69: (ns/day) (hour/ns) -69: Performance: 86.143 0.279 +69: Performance: 3474.672 0.007 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (387 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (279 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -170081,9 +170363,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.125 0.063 199.8 +69: Time: 0.002 0.001 192.3 69: (ns/day) (hour/ns) -69: Performance: 23.423 1.025 +69: Performance: 1652.077 0.015 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 69: @@ -170099,18 +170381,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 27 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.061 0.031 199.8 +69: Time: 0.001 0.000 192.7 69: (ns/day) (hour/ns) -69: Performance: 47.990 0.500 +69: Performance: 3428.266 0.007 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (390 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (287 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -170164,9 +170446,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.155 0.077 199.8 +69: Time: 0.002 0.001 192.7 69: (ns/day) (hour/ns) -69: Performance: 18.956 1.266 +69: Performance: 1493.839 0.016 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 69: @@ -170182,18 +170464,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 25 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.038 0.019 199.7 +69: Time: 0.001 0.000 192.3 69: (ns/day) (hour/ns) -69: Performance: 76.931 0.312 +69: Performance: 3225.442 0.007 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (424 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (284 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -170276,9 +170558,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.409 0.205 199.9 +69: Time: 0.004 0.002 195.4 69: (ns/day) (hour/ns) -69: Performance: 7.180 3.343 +69: Performance: 737.531 0.033 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -170295,18 +170577,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 38 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.054 0.027 199.7 +69: Time: 0.001 0.001 193.6 69: (ns/day) (hour/ns) -69: Performance: 54.699 0.439 +69: Performance: 1928.802 0.012 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (269 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (15 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -170389,9 +170671,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.488 0.244 199.9 +69: Time: 0.004 0.002 195.7 69: (ns/day) (hour/ns) -69: Performance: 6.013 3.991 +69: Performance: 684.586 0.035 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -170408,18 +170690,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 39 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.052 0.026 199.7 +69: Time: 0.001 0.001 193.6 69: (ns/day) (hour/ns) -69: Performance: 55.934 0.429 +69: Performance: 1947.706 0.012 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (304 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (16 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -170497,9 +170779,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.406 0.203 199.9 +69: Time: 0.004 0.002 195.8 69: (ns/day) (hour/ns) -69: Performance: 7.234 3.318 +69: Performance: 749.829 0.032 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 69: @@ -170517,18 +170799,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 36 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.057 0.029 199.8 +69: Time: 0.002 0.001 193.8 69: (ns/day) (hour/ns) -69: Performance: 51.313 0.468 +69: Performance: 1766.225 0.014 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (321 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (75 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -170606,9 +170888,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.419 0.210 199.9 +69: Time: 0.005 0.003 196.6 69: (ns/day) (hour/ns) -69: Performance: 7.001 3.428 +69: Performance: 562.047 0.043 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 69: @@ -170626,19 +170908,19 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 36 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.059 0.029 199.8 +69: Time: 0.002 0.001 194.1 69: (ns/day) (hour/ns) -69: Performance: 49.967 0.480 +69: Performance: 1875.371 0.013 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (316 ms) -69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (3193 ms total) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (39 ms) +69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1303 ms total) 69: 69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -170705,9 +170987,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.180 0.090 199.8 +69: Time: 0.004 0.002 194.6 69: (ns/day) (hour/ns) -69: Performance: 16.314 1.471 +69: Performance: 761.413 0.032 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -170722,18 +171004,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 43 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.048 0.024 199.6 +69: Time: 0.002 0.001 193.6 69: (ns/day) (hour/ns) -69: Performance: 60.751 0.395 +69: Performance: 1537.842 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (138 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -170798,9 +171080,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.175 0.088 199.8 +69: Time: 0.004 0.002 192.5 69: (ns/day) (hour/ns) -69: Performance: 16.775 1.431 +69: Performance: 760.004 0.032 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -170815,18 +171097,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 43 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.048 0.024 199.7 +69: Time: 0.002 0.001 193.6 69: (ns/day) (hour/ns) -69: Performance: 60.696 0.395 +69: Performance: 1547.499 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (136 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -170891,9 +171173,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.174 0.087 199.9 +69: Time: 0.004 0.002 194.5 69: (ns/day) (hour/ns) -69: Performance: 16.851 1.424 +69: Performance: 697.136 0.034 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -170908,18 +171190,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.024 199.5 +69: Time: 0.002 0.001 193.5 69: (ns/day) (hour/ns) -69: Performance: 62.137 0.386 +69: Performance: 1578.021 0.015 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (133 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -170984,9 +171266,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.071 0.036 199.5 +69: Time: 0.004 0.002 194.5 69: (ns/day) (hour/ns) -69: Performance: 41.208 0.582 +69: Performance: 750.194 0.032 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171001,18 +171283,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.048 0.024 199.7 +69: Time: 0.002 0.001 193.0 69: (ns/day) (hour/ns) -69: Performance: 61.266 0.392 +69: Performance: 1560.039 0.015 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (82 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -171077,9 +171359,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.123 0.061 199.8 +69: Time: 0.004 0.002 195.1 69: (ns/day) (hour/ns) -69: Performance: 23.915 1.004 +69: Performance: 671.747 0.036 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171094,18 +171376,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.024 199.7 +69: Time: 0.002 0.001 193.9 69: (ns/day) (hour/ns) -69: Performance: 62.018 0.387 +69: Performance: 1496.379 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (108 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -171170,9 +171452,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.174 0.087 199.9 +69: Time: 0.004 0.002 194.9 69: (ns/day) (hour/ns) -69: Performance: 16.921 1.418 +69: Performance: 714.520 0.034 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171187,18 +171469,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.023 199.7 +69: Time: 0.002 0.001 193.6 69: (ns/day) (hour/ns) -69: Performance: 62.784 0.382 +69: Performance: 1516.267 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (132 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -171263,9 +171545,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.174 0.087 199.9 +69: Time: 0.004 0.002 194.9 69: (ns/day) (hour/ns) -69: Performance: 16.858 1.424 +69: Performance: 748.462 0.032 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171280,18 +171562,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 46 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.018 199.5 +69: Time: 0.002 0.001 193.6 69: (ns/day) (hour/ns) -69: Performance: 80.686 0.297 +69: Performance: 1430.700 0.017 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (128 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -171356,9 +171638,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.174 0.087 199.9 +69: Time: 0.004 0.002 194.6 69: (ns/day) (hour/ns) -69: Performance: 16.919 1.419 +69: Performance: 742.330 0.032 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171373,18 +171655,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.023 199.7 +69: Time: 0.002 0.001 193.5 69: (ns/day) (hour/ns) -69: Performance: 62.925 0.381 +69: Performance: 1496.016 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (140 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -171449,9 +171731,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.173 0.087 199.9 +69: Time: 0.004 0.002 194.7 69: (ns/day) (hour/ns) -69: Performance: 16.939 1.417 +69: Performance: 748.190 0.032 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171466,18 +171748,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.023 199.7 +69: Time: 0.002 0.001 193.1 69: (ns/day) (hour/ns) -69: Performance: 62.650 0.383 +69: Performance: 1471.362 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (132 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -171542,9 +171824,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.173 0.087 199.9 +69: Time: 0.004 0.002 194.7 69: (ns/day) (hour/ns) -69: Performance: 16.938 1.417 +69: Performance: 750.285 0.032 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171559,18 +171841,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.023 199.7 +69: Time: 0.002 0.001 193.3 69: (ns/day) (hour/ns) -69: Performance: 62.790 0.382 +69: Performance: 1481.981 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (132 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -171635,9 +171917,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.174 0.087 199.8 +69: Time: 0.004 0.002 194.3 69: (ns/day) (hour/ns) -69: Performance: 16.915 1.419 +69: Performance: 773.652 0.031 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171652,18 +171934,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.024 199.7 +69: Time: 0.002 0.001 193.9 69: (ns/day) (hour/ns) -69: Performance: 62.218 0.386 +69: Performance: 1614.411 0.015 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (132 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -171728,9 +172010,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.222 0.111 199.9 +69: Time: 0.005 0.002 197.0 69: (ns/day) (hour/ns) -69: Performance: 13.229 1.814 +69: Performance: 617.603 0.039 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171745,18 +172027,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.024 199.7 +69: Time: 0.002 0.001 193.1 69: (ns/day) (hour/ns) -69: Performance: 62.165 0.386 +69: Performance: 1537.074 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (154 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -171821,9 +172103,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.222 0.111 199.9 +69: Time: 0.005 0.002 197.0 69: (ns/day) (hour/ns) -69: Performance: 13.240 1.813 +69: Performance: 608.574 0.039 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171838,18 +172120,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.024 199.7 +69: Time: 0.002 0.001 193.4 69: (ns/day) (hour/ns) -69: Performance: 62.425 0.384 +69: Performance: 1573.185 0.015 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (153 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -171914,9 +172196,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.221 0.111 199.9 +69: Time: 0.005 0.002 197.0 69: (ns/day) (hour/ns) -69: Performance: 13.260 1.810 +69: Performance: 599.163 0.040 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171931,18 +172213,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.023 199.7 +69: Time: 0.002 0.001 192.5 69: (ns/day) (hour/ns) -69: Performance: 62.850 0.382 +69: Performance: 1574.391 0.015 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (153 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -172006,13 +172288,10 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 15 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.029 0.015 199.5 +69: Time: 0.005 0.003 197.4 69: (ns/day) (hour/ns) -69: Performance: 99.493 0.241 +69: Performance: 568.478 0.042 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172027,18 +172306,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 48 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.017 199.6 +69: Time: 0.002 0.001 189.5 69: (ns/day) (hour/ns) -69: Performance: 88.507 0.271 +69: Performance: 1508.471 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (52 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -172103,9 +172382,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.229 0.115 199.9 +69: Time: 0.005 0.002 197.4 69: (ns/day) (hour/ns) -69: Performance: 12.822 1.872 +69: Performance: 590.661 0.041 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172120,18 +172399,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.024 199.7 +69: Time: 0.002 0.001 192.8 69: (ns/day) (hour/ns) -69: Performance: 62.171 0.386 +69: Performance: 1544.396 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (159 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -172196,9 +172475,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.217 0.109 199.9 +69: Time: 0.005 0.002 197.3 69: (ns/day) (hour/ns) -69: Performance: 13.533 1.774 +69: Performance: 610.443 0.039 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172213,18 +172492,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.010 199.1 +69: Time: 0.002 0.001 192.8 69: (ns/day) (hour/ns) -69: Performance: 154.583 0.155 +69: Performance: 1569.578 0.015 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (137 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -172289,9 +172568,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.222 0.111 199.9 +69: Time: 0.005 0.002 196.9 69: (ns/day) (hour/ns) -69: Performance: 13.223 1.815 +69: Performance: 613.361 0.039 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172306,18 +172585,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.023 199.7 +69: Time: 0.002 0.001 193.5 69: (ns/day) (hour/ns) -69: Performance: 62.526 0.384 +69: Performance: 1564.794 0.015 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (155 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -172381,13 +172660,10 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 19 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.122 0.061 199.9 +69: Time: 0.005 0.002 197.1 69: (ns/day) (hour/ns) -69: Performance: 23.982 1.001 +69: Performance: 610.867 0.039 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172402,18 +172678,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.023 199.7 +69: Time: 0.002 0.001 192.8 69: (ns/day) (hour/ns) -69: Performance: 62.728 0.383 +69: Performance: 1563.602 0.015 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (104 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -172478,9 +172754,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.139 0.069 199.9 +69: Time: 0.005 0.002 197.1 69: (ns/day) (hour/ns) -69: Performance: 21.195 1.132 +69: Performance: 602.916 0.040 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172495,18 +172771,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.048 0.024 199.6 +69: Time: 0.002 0.001 193.2 69: (ns/day) (hour/ns) -69: Performance: 61.579 0.390 +69: Performance: 1554.136 0.015 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (113 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -172571,9 +172847,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.222 0.111 199.9 +69: Time: 0.005 0.002 197.2 69: (ns/day) (hour/ns) -69: Performance: 13.233 1.814 +69: Performance: 595.860 0.040 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172588,18 +172864,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.024 199.7 +69: Time: 0.002 0.001 194.0 69: (ns/day) (hour/ns) -69: Performance: 62.055 0.387 +69: Performance: 1225.989 0.020 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (154 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (17 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -172664,9 +172940,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.222 0.111 199.9 +69: Time: 0.005 0.002 197.1 69: (ns/day) (hour/ns) -69: Performance: 13.208 1.817 +69: Performance: 599.454 0.040 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172681,18 +172957,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.024 199.7 +69: Time: 0.002 0.001 193.6 69: (ns/day) (hour/ns) -69: Performance: 62.179 0.386 +69: Performance: 1524.145 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (154 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (16 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -172752,9 +173028,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.211 0.105 199.9 +69: Time: 0.004 0.002 195.4 69: (ns/day) (hour/ns) -69: Performance: 13.923 1.724 +69: Performance: 639.597 0.038 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -172770,18 +173046,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 40 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.052 0.026 199.7 +69: Time: 0.002 0.001 192.7 69: (ns/day) (hour/ns) -69: Performance: 56.671 0.424 +69: Performance: 1440.064 0.017 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (166 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (28 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -172841,9 +173117,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.211 0.106 199.9 +69: Time: 0.004 0.002 195.4 69: (ns/day) (hour/ns) -69: Performance: 13.884 1.729 +69: Performance: 666.659 0.036 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -172859,18 +173135,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 40 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.051 0.025 199.7 +69: Time: 0.002 0.001 193.1 69: (ns/day) (hour/ns) -69: Performance: 57.607 0.417 +69: Performance: 1456.061 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (167 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (28 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -172930,9 +173206,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.210 0.105 199.9 +69: Time: 0.004 0.002 195.5 69: (ns/day) (hour/ns) -69: Performance: 13.964 1.719 +69: Performance: 685.501 0.035 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -172948,18 +173224,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 40 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.051 0.025 199.7 +69: Time: 0.002 0.001 193.1 69: (ns/day) (hour/ns) -69: Performance: 57.620 0.417 +69: Performance: 1422.113 0.017 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (164 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (28 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -173019,9 +173295,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.214 0.107 199.9 +69: Time: 0.004 0.002 195.1 69: (ns/day) (hour/ns) -69: Performance: 13.693 1.753 +69: Performance: 674.690 0.036 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -173037,18 +173313,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 40 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.052 0.026 199.7 +69: Time: 0.002 0.001 194.0 69: (ns/day) (hour/ns) -69: Performance: 56.575 0.424 +69: Performance: 1461.935 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (167 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (27 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -173108,9 +173384,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.213 0.107 199.9 +69: Time: 0.004 0.002 195.4 69: (ns/day) (hour/ns) -69: Performance: 13.767 1.743 +69: Performance: 681.859 0.035 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -173126,18 +173402,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 40 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.052 0.026 199.7 +69: Time: 0.002 0.001 193.1 69: (ns/day) (hour/ns) -69: Performance: 55.915 0.429 +69: Performance: 1435.032 0.017 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (168 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (28 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -173197,9 +173473,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.213 0.107 199.9 +69: Time: 0.004 0.002 195.4 69: (ns/day) (hour/ns) -69: Performance: 13.784 1.741 +69: Performance: 691.735 0.035 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -173215,18 +173491,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 40 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.051 0.025 199.7 +69: Time: 0.002 0.001 193.8 69: (ns/day) (hour/ns) -69: Performance: 57.638 0.416 +69: Performance: 1431.365 0.017 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (167 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (28 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -173286,9 +173562,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.212 0.106 199.9 +69: Time: 0.004 0.002 195.5 69: (ns/day) (hour/ns) -69: Performance: 13.836 1.735 +69: Performance: 646.578 0.037 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -173304,18 +173580,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 40 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.052 0.026 199.7 +69: Time: 0.002 0.001 192.8 69: (ns/day) (hour/ns) -69: Performance: 56.651 0.424 +69: Performance: 1463.324 0.016 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (166 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (28 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -173375,9 +173651,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.076 0.038 199.7 +69: Time: 0.004 0.002 195.3 69: (ns/day) (hour/ns) -69: Performance: 38.503 0.623 +69: Performance: 672.480 0.036 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -173393,18 +173669,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 40 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.051 0.026 199.7 +69: Time: 0.002 0.001 193.1 69: (ns/day) (hour/ns) -69: Performance: 57.501 0.417 +69: Performance: 1435.367 0.017 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (97 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (27 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -173464,9 +173740,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.146 0.073 199.8 +69: Time: 0.004 0.002 195.2 69: (ns/day) (hour/ns) -69: Performance: 20.125 1.193 +69: Performance: 656.920 0.037 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -173482,18 +173758,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 40 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.052 0.026 199.7 +69: Time: 0.002 0.001 193.3 69: (ns/day) (hour/ns) -69: Performance: 56.851 0.422 +69: Performance: 1452.970 0.017 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (132 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (28 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -173553,9 +173829,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.211 0.106 199.9 +69: Time: 0.004 0.002 195.1 69: (ns/day) (hour/ns) -69: Performance: 13.901 1.726 +69: Performance: 680.202 0.035 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -173571,18 +173847,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 40 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.052 0.026 199.7 +69: Time: 0.002 0.001 193.2 69: (ns/day) (hour/ns) -69: Performance: 56.811 0.422 +69: Performance: 1451.601 0.017 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (166 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (28 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -173642,9 +173918,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.212 0.106 199.8 +69: Time: 0.004 0.002 195.4 69: (ns/day) (hour/ns) -69: Performance: 13.848 1.733 +69: Performance: 685.577 0.035 69: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -173660,19 +173936,19 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 40 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.052 0.026 199.6 +69: Time: 0.002 0.001 193.1 69: (ns/day) (hour/ns) -69: Performance: 56.741 0.423 +69: Performance: 1409.102 0.017 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (167 ms) -69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (4624 ms total) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (28 ms) +69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (671 ms total) 69: 69: [----------] 2 tests from Angles1/SimpleMdrunTest 69: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -173729,12 +174005,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.407 0.204 199.9 +69: Time: 0.003 0.001 195.1 69: (ns/day) (hour/ns) -69: Performance: 21.651 1.108 +69: Performance: 3016.941 0.008 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (212 ms) +69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (6 ms) 69: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: @@ -173789,18 +174065,18 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.488 0.244 200.0 +69: Time: 0.003 0.002 196.9 69: (ns/day) (hour/ns) -69: Performance: 18.043 1.330 +69: Performance: 2610.052 0.009 69: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (251 ms) -69: [----------] 2 tests from Angles1/SimpleMdrunTest (464 ms total) +69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (6 ms) +69: [----------] 2 tests from Angles1/SimpleMdrunTest (12 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 53 tests from 5 test suites ran. (15526 ms total) +69: [==========] 53 tests from 5 test suites ran. (3343 ms total) 69: [ PASSED ] 53 tests. -69/87 Test #69: MdrunNonIntegratorTests ................... Passed 15.56 sec +69/87 Test #69: MdrunNonIntegratorTests ................... Passed 3.36 sec test 70 Start 70: MdrunTpiTests @@ -173837,7 +174113,7 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (274 ms) +70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (295 ms) 70: [ RUN ] Simple/TpiTest.ReproducesOutput/1 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -173865,13 +174141,13 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (265 ms) -70: [----------] 2 tests from Simple/TpiTest (540 ms total) +70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (262 ms) +70: [----------] 2 tests from Simple/TpiTest (557 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 2 tests from 1 test suite ran. (548 ms total) +70: [==========] 2 tests from 1 test suite ran. (574 ms total) 70: [ PASSED ] 2 tests. -70/87 Test #70: MdrunTpiTests ............................. Passed 0.56 sec +70/87 Test #70: MdrunTpiTests ............................. Passed 0.60 sec test 71 Start 71: MdrunMpiTests @@ -173918,16 +174194,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 87 % of the run time was spent in domain decomposition, -71: 5 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in domain decomposition, +71: 9 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.086 0.021 399.6 +71: Time: 0.002 0.001 378.3 71: (ns/day) (hour/ns) -71: Performance: 4.021 5.968 +71: Performance: 158.525 0.151 71: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1153503746 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1620116615 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -173936,7 +174212,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.OneQuantumMol (153 ms) +71: [ OK ] MimicTest.OneQuantumMol (12 ms) 71: [ RUN ] MimicTest.AllQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -173974,16 +174250,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 45 % of the run time was spent in domain decomposition, -71: 26 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in domain decomposition, +71: 8 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.029 0.007 398.7 +71: Time: 0.002 0.000 372.8 71: (ns/day) (hour/ns) -71: Performance: 12.036 1.994 +71: Performance: 200.214 0.120 71: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 249391925 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -39850123 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -173992,7 +174268,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.AllQuantumMol (170 ms) +71: [ OK ] MimicTest.AllQuantumMol (9 ms) 71: [ RUN ] MimicTest.TwoQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -174030,16 +174306,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 42 % of the run time was spent in domain decomposition, -71: 14 % of the run time was spent in pair search, +71: NOTE: 16 % of the run time was spent in domain decomposition, +71: 9 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.528 0.132 399.9 +71: Time: 0.002 0.001 378.4 71: (ns/day) (hour/ns) -71: Performance: 0.654 36.711 +71: Performance: 163.496 0.147 71: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2147458303 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1342719493 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -174048,7 +174324,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.TwoQuantumMol (220 ms) +71: [ OK ] MimicTest.TwoQuantumMol (9 ms) 71: [ RUN ] MimicTest.BondCuts 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -174086,16 +174362,16 @@ 71: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 37 % of the run time was spent in domain decomposition, -71: 28 % of the run time was spent in pair search, +71: NOTE: 13 % of the run time was spent in domain decomposition, +71: 9 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.033 0.008 398.7 +71: Time: 0.002 0.001 381.2 71: (ns/day) (hour/ns) -71: Performance: 10.499 2.286 +71: Performance: 151.817 0.158 71: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -611855401 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 717223515 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: @@ -174112,8 +174388,8 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.BondCuts (57 ms) -71: [----------] 4 tests from MimicTest (601 ms total) +71: [ OK ] MimicTest.BondCuts (26 ms) +71: [----------] 4 tests from MimicTest (59 ms total) 71: 71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 71: Generating 1-4 interactions: fudge = 0.5 @@ -174156,7 +174432,7 @@ 71: 71: 71: There was 1 NOTE -71: Setting the LD random seed to -675815945 +71: Setting the LD random seed to -51243 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -174165,7 +174441,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -139241704 +71: Setting the LD random seed to -239339043 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -174182,7 +174458,7 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -10448931 +71: Setting the LD random seed to -1880523975 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -174197,7 +174473,7 @@ 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -12583969 +71: Setting the LD random seed to -1086325858 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -174239,16 +174515,19 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 0.0%. -71: The balanceable part of the MD step is 73%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 0.0%. +71: Average load imbalance: 3.7%. +71: The balanceable part of the MD step is 52%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 1.9%. 71: 71: +71: NOTE: 25 % of the run time was spent communicating energies, +71: you might want to increase some nst* mdp options +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.400 0.100 399.2 +71: Time: 0.007 0.002 390.0 71: (ns/day) (hour/ns) -71: Performance: 18.115 1.325 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (176 ms) +71: Performance: 1043.486 0.023 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -174279,11 +174558,14 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 18 % of the run time was spent communicating energies, +71: you might want to increase some nst* mdp options +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.444 0.111 399.8 +71: Time: 0.005 0.001 382.4 71: (ns/day) (hour/ns) -71: Performance: 16.328 1.470 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (213 ms) +71: Performance: 1422.191 0.017 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (6 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -174316,16 +174598,16 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 3.0%. -71: The balanceable part of the MD step is 33%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 1.0%. +71: Average load imbalance: 7.4%. +71: The balanceable part of the MD step is 5%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 0.4%. 71: 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.890 0.223 399.9 +71: Time: 0.054 0.013 398.3 71: (ns/day) (hour/ns) -71: Performance: 8.148 2.945 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (301 ms) +71: Performance: 134.878 0.178 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (25 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 71: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -174343,10 +174625,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.542 0.135 399.8 +71: Time: 0.078 0.020 398.3 71: (ns/day) (hour/ns) -71: Performance: 13.397 1.791 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (203 ms) +71: Performance: 92.761 0.259 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (28 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -174370,15 +174652,11 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 11 % of the run time was spent in domain decomposition, -71: 1 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.567 0.392 399.8 +71: Time: 0.049 0.012 398.4 71: (ns/day) (hour/ns) -71: Performance: 4.630 5.183 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (705 ms) +71: Performance: 146.932 0.163 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (40 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 71: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 71: Changing nstlist from 10 to 100, rlist from 1 to 1 @@ -174397,20 +174675,20 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.521 0.130 399.8 +71: Time: 0.074 0.019 398.3 71: (ns/day) (hour/ns) -71: Performance: 13.937 1.722 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (163 ms) +71: Performance: 97.197 0.247 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (31 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: 71: Cannot use two separate PME ranks when there are only two ranks total 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (1765 ms total) +71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (138 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 16 tests from 2 test suites ran. (2393 ms total) +71: [==========] 16 tests from 2 test suites ran. (242 ms total) 71: [ PASSED ] 10 tests. 71: [ SKIPPED ] 6 tests, listed below: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -174419,7 +174697,7 @@ 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -71/87 Test #71: MdrunMpiTests ............................. Passed 2.42 sec +71/87 Test #71: MdrunMpiTests ............................. Passed 0.27 sec test 72 Start 72: MdrunMultiSimTests @@ -174436,12 +174714,12 @@ 72: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 2 tests from 1 test suite ran. (7 ms total) +72: [==========] 2 tests from 1 test suite ran. (16 ms total) 72: [ PASSED ] 2 tests. 72: 72: YOU HAVE 4 DISABLED TESTS 72: -72/87 Test #72: MdrunMultiSimTests ........................ Passed 0.02 sec +72/87 Test #72: MdrunMultiSimTests ........................ Passed 0.04 sec test 73 Start 73: MdrunMultiSimReplexTests @@ -174456,12 +174734,12 @@ 73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 1 test from 1 test suite ran. (9 ms total) +73: [==========] 1 test from 1 test suite ran. (16 ms total) 73: [ PASSED ] 1 test. 73: 73: YOU HAVE 4 DISABLED TESTS 73: -73/87 Test #73: MdrunMultiSimReplexTests .................. Passed 0.02 sec +73/87 Test #73: MdrunMultiSimReplexTests .................. Passed 0.04 sec test 74 Start 74: MdrunMultiSimReplexEquivalenceTests @@ -174474,7 +174752,7 @@ 74: 74: YOU HAVE 10 DISABLED TESTS 74: -74/87 Test #74: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.01 sec +74/87 Test #74: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.02 sec test 75 Start 75: MdrunMpi1RankPmeTests @@ -174521,7 +174799,7 @@ 75: 75: 75: There were 3 NOTEs -75: Setting the LD random seed to -4204167 +75: Setting the LD random seed to -84394017 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -174544,7 +174822,7 @@ 75: Estimate for the relative computational load of the PME mesh part: 1.00 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to 947060159 +75: Setting the LD random seed to -85987875 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -174586,11 +174864,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.188 0.094 199.9 +75: Time: 0.046 0.023 199.6 75: (ns/day) (hour/ns) -75: Performance: 19.271 1.245 +75: Performance: 79.225 0.303 75: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (111 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (34 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 75: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 75: Can not increase nstlist because an NVE ensemble is used @@ -174608,11 +174886,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.401 0.200 200.0 +75: Time: 0.045 0.023 199.6 75: (ns/day) (hour/ns) -75: Performance: 9.056 2.650 +75: Performance: 80.035 0.300 75: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (219 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (28 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -174654,16 +174932,12 @@ 75: starting mdrun 'spc-and-methanol' 75: 0 steps, 0.0 ps. 75: -75: NOTE: 14 % of the run time was spent in domain decomposition, -75: 5 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.034 0.017 199.3 +75: Time: 0.008 0.004 196.9 75: (ns/day) (hour/ns) -75: Performance: 5.052 4.751 +75: Performance: 20.105 1.194 75: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (37 ms) +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (17 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -174767,11 +175041,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.401 0.200 200.0 +75: Time: 0.044 0.022 199.6 75: (ns/day) (hour/ns) -75: Performance: 9.057 2.650 +75: Performance: 81.974 0.293 75: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (213 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (27 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -174790,10 +175064,10 @@ 75: Non-GPU build of GROMACS. 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -75: [----------] 19 tests from ReproducesEnergies/PmeTest (582 ms total) +75: [----------] 19 tests from ReproducesEnergies/PmeTest (109 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 19 tests from 1 test suite ran. (596 ms total) +75: [==========] 19 tests from 1 test suite ran. (137 ms total) 75: [ PASSED ] 4 tests. 75: [ SKIPPED ] 15 tests, listed below: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -174811,7 +175085,7 @@ 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 0.61 sec +75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 0.16 sec test 76 Start 76: MdrunMpi2RankPmeTests @@ -174858,7 +175132,7 @@ 76: 76: 76: There were 3 NOTEs -76: Setting the LD random seed to -2490949 +76: Setting the LD random seed to -1045617491 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -174881,7 +175155,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -38062241 +76: Setting the LD random seed to -402653201 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -174924,19 +175198,21 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 9.5%. -76: The balanceable part of the MD step is 32%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 3.0%. -76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +76: DLB was off during the run due to low measured imbalance. +76: Average load imbalance: 7.1%. +76: The balanceable part of the MD step is 9%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.6%. +76: 76: +76: NOTE: 7 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 1.041 0.260 399.9 +76: Time: 0.068 0.017 397.1 76: (ns/day) (hour/ns) -76: Performance: 6.972 3.442 +76: Performance: 106.252 0.226 76: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (317 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (36 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 76: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -174955,19 +175231,18 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 9.5%. -76: The balanceable part of the MD step is 34%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 3.3%. -76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +76: DLB was off during the run due to low measured imbalance. +76: Average load imbalance: 6.7%. +76: The balanceable part of the MD step is 9%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.6%. 76: 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.958 0.239 399.9 +76: Time: 0.062 0.016 397.6 76: (ns/day) (hour/ns) -76: Performance: 7.577 3.168 +76: Performance: 116.077 0.207 76: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (254 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (28 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -175012,16 +175287,12 @@ 76: starting mdrun 'spc-and-methanol' 76: 0 steps, 0.0 ps. 76: -76: NOTE: 17 % of the run time was spent in domain decomposition, -76: 2 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.633 0.160 395.4 +76: Time: 0.011 0.003 382.9 76: (ns/day) (hour/ns) -76: Performance: 0.540 44.435 +76: Performance: 29.647 0.810 76: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (344 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (28 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -175059,11 +175330,11 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.674 0.169 399.9 +76: Time: 0.507 0.127 399.8 76: (ns/day) (hour/ns) -76: Performance: 10.765 2.229 +76: Performance: 14.300 1.678 76: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (255 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (136 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto 76: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -175081,11 +175352,11 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.559 0.140 399.8 +76: Time: 0.641 0.160 399.9 76: (ns/day) (hour/ns) -76: Performance: 12.975 1.850 +76: Performance: 11.310 2.122 76: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (164 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (179 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -175128,11 +175399,11 @@ 76: 0 steps, 0.0 ps. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.054 0.014 393.5 +76: Time: 0.286 0.072 399.7 76: (ns/day) (hour/ns) -76: Performance: 6.300 3.810 +76: Performance: 1.208 19.862 76: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (40 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (162 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -175170,18 +175441,22 @@ 76: 76: Dynamic load balancing report: 76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 9.5%. -76: The balanceable part of the MD step is 35%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 3.3%. +76: Average load imbalance: 10.6%. +76: The balanceable part of the MD step is 30%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 3.2%. 76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: 76: +76: NOTE: 10 % of the run time was spent in domain decomposition, +76: 3 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.943 0.236 399.9 +76: Time: 1.131 0.283 399.9 76: (ns/day) (hour/ns) -76: Performance: 7.691 3.120 +76: Performance: 6.418 3.739 76: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (328 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (396 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -175202,10 +175477,10 @@ 76: Non-GPU build of GROMACS. 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -76: [----------] 19 tests from ReproducesEnergies/PmeTest (1706 ms total) +76: [----------] 19 tests from ReproducesEnergies/PmeTest (971 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 19 tests from 1 test suite ran. (1732 ms total) +76: [==========] 19 tests from 1 test suite ran. (994 ms total) 76: [ PASSED ] 7 tests. 76: [ SKIPPED ] 12 tests, listed below: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -175220,7 +175495,7 @@ 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 1.76 sec +76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 1.02 sec test 77 Start 77: MdrunCoordinationBasicTests1Rank @@ -175275,9 +175550,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.002 98.2 +77: Time: 0.003 0.003 99.0 77: (ns/day) (hour/ns) -77: Performance: 915.393 0.026 +77: Performance: 452.154 0.053 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -175322,9 +175597,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 96.9 +77: Time: 0.001 0.001 96.1 77: (ns/day) (hour/ns) -77: Performance: 1596.422 0.015 +77: Performance: 2204.937 0.011 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -175384,9 +175659,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.4 +77: Time: 0.001 0.002 83.0 77: (ns/day) (hour/ns) -77: Performance: 304.062 0.079 +77: Performance: 881.596 0.027 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -175442,9 +175717,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 95.7 +77: Time: 0.002 0.003 98.5 77: (ns/day) (hour/ns) -77: Performance: 2423.522 0.010 +77: Performance: 584.885 0.041 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: @@ -175500,9 +175775,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 95.8 +77: Time: 0.001 0.001 95.6 77: (ns/day) (hour/ns) -77: Performance: 2516.582 0.010 +77: Performance: 2536.267 0.009 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: @@ -175558,16 +175833,16 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 95.9 +77: Time: 0.001 0.001 95.2 77: (ns/day) (hour/ns) -77: Performance: 2473.141 0.010 +77: Performance: 2487.119 0.010 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (30 ms) -77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (30 ms total) +77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (39 ms) +77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (39 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 1 test from 1 test suite ran. (40 ms total) +77: [==========] 1 test from 1 test suite ran. (48 ms total) 77: [ PASSED ] 1 test. 77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 0.06 sec test 78 @@ -175629,18 +175904,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.2%. -78: The balanceable part of the MD step is 57%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.7%. +78: Average load imbalance: 1.6%. +78: The balanceable part of the MD step is 55%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.9%. 78: 78: 78: NOTE: 36 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.004 0.002 195.1 +78: Time: 0.004 0.002 195.2 78: (ns/day) (hour/ns) -78: Performance: 708.888 0.034 +78: Performance: 776.187 0.031 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -175689,19 +175964,29 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.1%. -78: The balanceable part of the MD step is 52%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.1%. -78: +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 19.9%. +78: The balanceable part of the MD step is 43%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 8.7%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: +78: NOTE: 8.7 % of the available CPU time was lost due to load imbalance +78: in the domain decomposition. +78: You can consider manually changing the decomposition (option -dd); +78: e.g. by using fewer domains along the box dimension in which there is +78: considerable inhomogeneity in the simulated system. +78: +78: NOTE: 20 % of the run time was spent in domain decomposition, +78: 0 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) 78: -78: NOTE: 27 % of the run time was spent communicating energies, +78: NOTE: 53 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.002 0.001 189.6 +78: Time: 0.549 0.275 200.0 78: (ns/day) (hour/ns) -78: Performance: 1734.646 0.014 +78: Performance: 5.348 4.488 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -175767,7 +176052,7 @@ 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. 78: Average load imbalance: 1.9%. -78: The balanceable part of the MD step is 45%, load imbalance is computed from this. +78: The balanceable part of the MD step is 43%, load imbalance is computed from this. 78: Part of the total run time spent waiting due to load imbalance: 0.8%. 78: 78: @@ -175775,9 +176060,9 @@ 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.002 0.001 189.5 +78: Time: 0.002 0.001 189.6 78: (ns/day) (hour/ns) -78: Performance: 1813.006 0.013 +78: Performance: 1781.033 0.013 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -175838,18 +176123,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.7%. -78: The balanceable part of the MD step is 46%, load imbalance is computed from this. +78: Average load imbalance: 1.8%. +78: The balanceable part of the MD step is 44%, load imbalance is computed from this. 78: Part of the total run time spent waiting due to load imbalance: 0.8%. 78: 78: -78: NOTE: 32 % of the run time was spent communicating energies, +78: NOTE: 31 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.002 0.001 190.0 +78: Time: 0.002 0.001 189.4 78: (ns/day) (hour/ns) -78: Performance: 1718.197 0.014 +78: Performance: 1811.939 0.013 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: @@ -175910,18 +176195,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.8%. -78: The balanceable part of the MD step is 44%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.8%. +78: Average load imbalance: 1.2%. +78: The balanceable part of the MD step is 45%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.5%. 78: 78: -78: NOTE: 32 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.001 189.4 +78: Time: 0.018 0.009 198.1 78: (ns/day) (hour/ns) -78: Performance: 1868.829 0.013 +78: Performance: 160.049 0.150 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: @@ -175982,27 +176267,27 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.1%. -78: The balanceable part of the MD step is 46%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.0%. +78: Average load imbalance: 2.7%. +78: The balanceable part of the MD step is 45%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.2%. 78: 78: -78: NOTE: 33 % of the run time was spent communicating energies, +78: NOTE: 31 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.001 189.4 +78: Time: 0.001 0.001 189.1 78: (ns/day) (hour/ns) -78: Performance: 1857.839 0.013 +78: Performance: 1853.925 0.013 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (761 ms) -78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (761 ms total) +78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1462 ms) +78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (1462 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (771 ms total) +78: [==========] 1 test from 1 test suite ran. (1470 ms total) 78: [ PASSED ] 1 test. -78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 0.78 sec +78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 1.51 sec test 79 Start 79: MdrunCoordinationCouplingTests1Rank @@ -176057,9 +176342,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.002 98.2 +79: Time: 0.002 0.002 97.9 79: (ns/day) (hour/ns) -79: Performance: 964.854 0.025 +79: Performance: 888.718 0.027 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -176104,9 +176389,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.0 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 2516.582 0.010 +79: Performance: 2376.772 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -176161,9 +176446,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.000 95.1 +79: Time: 0.001 0.001 95.3 79: (ns/day) (hour/ns) -79: Performance: 3019.899 0.008 +79: Performance: 2786.338 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -176219,9 +176504,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.4 +79: Time: 0.001 0.001 95.3 79: (ns/day) (hour/ns) -79: Performance: 2747.812 0.009 +79: Performance: 2516.582 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: @@ -176277,9 +176562,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 95.3 +79: Time: 0.001 0.001 95.3 79: (ns/day) (hour/ns) -79: Performance: 2841.602 0.008 +79: Performance: 2518.640 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: @@ -176335,12 +176620,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 95.4 +79: Time: 0.001 0.001 95.2 79: (ns/day) (hour/ns) -79: Performance: 2841.602 0.008 +79: Performance: 2567.984 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (28 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (39 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -176394,9 +176679,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.3 +79: Time: 0.001 0.001 95.7 79: (ns/day) (hour/ns) -79: Performance: 2105.466 0.011 +79: Performance: 1840.082 0.013 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -176449,9 +176734,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.7 +79: Time: 0.001 0.001 95.3 79: (ns/day) (hour/ns) -79: Performance: 2499.227 0.010 +79: Performance: 2135.388 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -176506,9 +176791,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 94.8 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 2893.656 0.008 +79: Performance: 2032.528 0.012 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -176564,9 +176849,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.1 +79: Time: 0.001 0.001 94.6 79: (ns/day) (hour/ns) -79: Performance: 2673.869 0.009 +79: Performance: 2271.605 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: @@ -176622,9 +176907,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.1 +79: Time: 0.001 0.001 94.8 79: (ns/day) (hour/ns) -79: Performance: 2709.144 0.009 +79: Performance: 2287.632 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: @@ -176680,12 +176965,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.2 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2733.183 0.009 +79: Performance: 2115.589 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (23 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (33 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -176731,9 +177016,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.5 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2095.440 0.011 +79: Performance: 1813.006 0.013 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -176778,9 +177063,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.5 +79: Time: 0.001 0.001 95.2 79: (ns/day) (hour/ns) -79: Performance: 2501.256 0.010 +79: Performance: 2158.582 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -176827,9 +177112,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 95.0 +79: Time: 0.001 0.001 94.4 79: (ns/day) (hour/ns) -79: Performance: 2882.823 0.008 +79: Performance: 2543.598 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -176877,9 +177162,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.0 +79: Time: 0.001 0.001 94.7 79: (ns/day) (hour/ns) -79: Performance: 2623.762 0.009 +79: Performance: 2368.548 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: @@ -176927,9 +177212,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.1 +79: Time: 0.001 0.001 94.7 79: (ns/day) (hour/ns) -79: Performance: 2669.235 0.009 +79: Performance: 2390.607 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: @@ -176977,12 +177262,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.9 +79: Time: 0.001 0.001 94.5 79: (ns/day) (hour/ns) -79: Performance: 2649.718 0.009 +79: Performance: 2276.642 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (24 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (32 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -177028,9 +177313,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.3 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 2061.089 0.012 +79: Performance: 1843.937 0.013 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177075,9 +177360,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.6 +79: Time: 0.001 0.001 95.3 79: (ns/day) (hour/ns) -79: Performance: 2527.942 0.009 +79: Performance: 1954.503 0.012 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177124,9 +177409,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.000 95.1 +79: Time: 0.001 0.001 94.5 79: (ns/day) (hour/ns) -79: Performance: 2943.427 0.008 +79: Performance: 2543.598 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -177174,9 +177459,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.0 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2663.465 0.009 +79: Performance: 2372.196 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: @@ -177224,9 +177509,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.1 +79: Time: 0.001 0.001 94.9 79: (ns/day) (hour/ns) -79: Performance: 2705.575 0.009 +79: Performance: 2477.119 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: @@ -177274,12 +177559,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.2 +79: Time: 0.001 0.001 94.5 79: (ns/day) (hour/ns) -79: Performance: 2647.440 0.009 +79: Performance: 2455.398 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (23 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (29 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -177321,9 +177606,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.4 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 2189.266 0.011 +79: Performance: 1773.343 0.014 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177364,9 +177649,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.7 +79: Time: 0.001 0.001 96.8 79: (ns/day) (hour/ns) -79: Performance: 2573.347 0.009 +79: Performance: 1253.937 0.019 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177417,9 +177702,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.000 95.1 +79: Time: 0.001 0.001 96.5 79: (ns/day) (hour/ns) -79: Performance: 2989.128 0.008 +79: Performance: 1368.109 0.018 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -177471,9 +177756,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.2 +79: Time: 0.001 0.001 96.8 79: (ns/day) (hour/ns) -79: Performance: 2734.396 0.009 +79: Performance: 1258.548 0.019 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: @@ -177525,9 +177810,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 94.8 +79: Time: 0.001 0.001 97.2 79: (ns/day) (hour/ns) -79: Performance: 2881.475 0.008 +79: Performance: 1142.755 0.021 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: @@ -177579,12 +177864,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.1 +79: Time: 0.001 0.001 94.2 79: (ns/day) (hour/ns) -79: Performance: 2770.051 0.009 +79: Performance: 2442.741 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (22 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (34 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -177634,9 +177919,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.3 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 2021.192 0.012 +79: Performance: 1593.532 0.015 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177685,9 +177970,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.6 +79: Time: 0.002 0.002 97.8 79: (ns/day) (hour/ns) -79: Performance: 2431.174 0.010 +79: Performance: 867.567 0.028 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177738,9 +178023,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.9 +79: Time: 0.001 0.001 94.3 79: (ns/day) (hour/ns) -79: Performance: 2706.763 0.009 +79: Performance: 2646.303 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -177792,9 +178077,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.3 +79: Time: 0.001 0.001 94.8 79: (ns/day) (hour/ns) -79: Performance: 2509.407 0.010 +79: Performance: 2448.567 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: @@ -177846,9 +178131,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 92.3 +79: Time: 0.001 0.001 94.6 79: (ns/day) (hour/ns) -79: Performance: 2481.109 0.010 +79: Performance: 2378.608 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: @@ -177900,12 +178185,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.0 +79: Time: 0.001 0.001 94.7 79: (ns/day) (hour/ns) -79: Performance: 2612.635 0.009 +79: Performance: 2429.256 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (23 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (32 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -177947,9 +178232,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.2 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 2009.982 0.012 +79: Performance: 1910.262 0.013 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177990,9 +178275,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.7 +79: Time: 0.001 0.001 95.3 79: (ns/day) (hour/ns) -79: Performance: 2474.134 0.010 +79: Performance: 2099.010 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178035,9 +178320,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 94.8 +79: Time: 0.001 0.001 94.8 79: (ns/day) (hour/ns) -79: Performance: 2914.188 0.008 +79: Performance: 2609.315 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178081,9 +178366,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.0 +79: Time: 0.001 0.001 94.6 79: (ns/day) (hour/ns) -79: Performance: 2724.721 0.009 +79: Performance: 2347.787 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: @@ -178127,9 +178412,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.7 +79: Time: 0.001 0.001 94.5 79: (ns/day) (hour/ns) -79: Performance: 2685.525 0.009 +79: Performance: 2422.569 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: @@ -178173,12 +178458,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.9 +79: Time: 0.001 0.001 94.8 79: (ns/day) (hour/ns) -79: Performance: 2731.971 0.009 +79: Performance: 2419.715 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (23 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (30 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -178220,9 +178505,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.3 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 2075.672 0.012 +79: Performance: 1973.284 0.012 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178263,9 +178548,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.7 +79: Time: 0.001 0.001 97.1 79: (ns/day) (hour/ns) -79: Performance: 2473.141 0.010 +79: Performance: 1052.553 0.023 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178308,9 +178593,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 95.2 +79: Time: 0.001 0.001 94.8 79: (ns/day) (hour/ns) -79: Performance: 2908.684 0.008 +79: Performance: 2430.214 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178354,9 +178639,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.6 +79: Time: 0.001 0.001 94.9 79: (ns/day) (hour/ns) -79: Performance: 2609.315 0.009 +79: Performance: 2468.187 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: @@ -178400,9 +178685,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.3 +79: Time: 0.001 0.001 94.9 79: (ns/day) (hour/ns) -79: Performance: 2716.311 0.009 +79: Performance: 2369.459 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: @@ -178446,12 +178731,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.3 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2680.850 0.009 +79: Performance: 2291.035 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (23 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (31 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -178498,9 +178783,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.2 +79: Time: 0.001 0.001 96.0 79: (ns/day) (hour/ns) -79: Performance: 2181.513 0.011 +79: Performance: 2008.671 0.012 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178546,9 +178831,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.0 +79: Time: 0.001 0.001 95.6 79: (ns/day) (hour/ns) -79: Performance: 2654.284 0.009 +79: Performance: 2365.819 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178604,9 +178889,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.000 95.3 +79: Time: 0.001 0.001 94.9 79: (ns/day) (hour/ns) -79: Performance: 3077.220 0.008 +79: Performance: 2408.363 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178663,9 +178948,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.3 +79: Time: 0.001 0.001 94.9 79: (ns/day) (hour/ns) -79: Performance: 2711.529 0.009 +79: Performance: 2512.477 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: @@ -178722,9 +179007,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.5 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 2705.575 0.009 +79: Performance: 2489.129 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: @@ -178781,12 +179066,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 95.4 +79: Time: 0.001 0.001 94.7 79: (ns/day) (hour/ns) -79: Performance: 2819.494 0.009 +79: Performance: 2303.026 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (23 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (30 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -178841,9 +179126,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.3 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 2087.629 0.011 +79: Performance: 1865.716 0.013 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178897,9 +179182,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.7 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 2494.167 0.010 +79: Performance: 2241.846 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178955,9 +179240,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.000 94.8 +79: Time: 0.001 0.001 95.1 79: (ns/day) (hour/ns) -79: Performance: 2954.721 0.008 +79: Performance: 2351.372 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179014,9 +179299,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.2 +79: Time: 0.001 0.001 94.4 79: (ns/day) (hour/ns) -79: Performance: 2742.918 0.009 +79: Performance: 2224.041 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: @@ -179073,9 +179358,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.9 +79: Time: 0.001 0.001 94.3 79: (ns/day) (hour/ns) -79: Performance: 2763.837 0.009 +79: Performance: 2431.174 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: @@ -179134,10 +179419,10 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 94.8 79: (ns/day) (hour/ns) -79: Performance: 2749.038 0.009 +79: Performance: 2206.516 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (23 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (31 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -179184,9 +179469,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.3 +79: Time: 0.001 0.001 95.5 79: (ns/day) (hour/ns) -79: Performance: 2117.770 0.011 +79: Performance: 1775.387 0.014 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179232,9 +179517,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.4 +79: Time: 0.001 0.001 95.2 79: (ns/day) (hour/ns) -79: Performance: 2540.451 0.009 +79: Performance: 2308.203 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179282,9 +179567,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.000 94.9 +79: Time: 0.001 0.001 96.4 79: (ns/day) (hour/ns) -79: Performance: 2979.011 0.008 +79: Performance: 1328.573 0.018 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179333,9 +179618,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.0 +79: Time: 0.001 0.001 94.7 79: (ns/day) (hour/ns) -79: Performance: 2760.123 0.009 +79: Performance: 2440.806 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: @@ -179384,9 +179669,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.0 +79: Time: 0.001 0.001 94.4 79: (ns/day) (hour/ns) -79: Performance: 2704.387 0.009 +79: Performance: 2310.800 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: @@ -179435,12 +179720,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 94.8 +79: Time: 0.001 0.001 95.8 79: (ns/day) (hour/ns) -79: Performance: 2700.830 0.009 +79: Performance: 1486.271 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (23 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (34 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -179487,9 +179772,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.4 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 2094.728 0.011 +79: Performance: 1831.330 0.013 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179535,9 +179820,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.5 +79: Time: 0.001 0.001 96.2 79: (ns/day) (hour/ns) -79: Performance: 2579.813 0.009 +79: Performance: 1403.964 0.017 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179585,9 +179870,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.000 94.7 +79: Time: 0.001 0.001 94.9 79: (ns/day) (hour/ns) -79: Performance: 2984.784 0.008 +79: Performance: 2649.718 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179636,9 +179921,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.1 +79: Time: 0.001 0.001 96.8 79: (ns/day) (hour/ns) -79: Performance: 2730.760 0.009 +79: Performance: 1062.721 0.023 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: @@ -179687,9 +179972,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 95.0 +79: Time: 0.001 0.001 94.6 79: (ns/day) (hour/ns) -79: Performance: 2819.494 0.009 +79: Performance: 2431.174 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: @@ -179738,12 +180023,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.0 +79: Time: 0.001 0.001 96.5 79: (ns/day) (hour/ns) -79: Performance: 2671.550 0.009 +79: Performance: 1064.190 0.023 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (23 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (32 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -179785,9 +180070,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.0 +79: Time: 0.001 0.001 96.7 79: (ns/day) (hour/ns) -79: Performance: 2146.548 0.011 +79: Performance: 1909.669 0.013 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179828,9 +180113,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.6 +79: Time: 0.001 0.001 96.2 79: (ns/day) (hour/ns) -79: Performance: 2588.485 0.009 +79: Performance: 2252.502 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179881,9 +180166,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.000 96.0 +79: Time: 0.001 0.001 96.0 79: (ns/day) (hour/ns) -79: Performance: 2986.231 0.008 +79: Performance: 2651.999 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179935,9 +180220,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.0 +79: Time: 0.001 0.001 95.7 79: (ns/day) (hour/ns) -79: Performance: 2722.313 0.009 +79: Performance: 2208.890 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: @@ -179989,9 +180274,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.0 +79: Time: 0.002 0.002 98.6 79: (ns/day) (hour/ns) -79: Performance: 2815.628 0.009 +79: Performance: 682.766 0.035 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: @@ -180043,12 +180328,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.2 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 2783.820 0.009 +79: Performance: 2504.306 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (23 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (29 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -180098,9 +180383,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.9 +79: Time: 0.001 0.001 97.5 79: (ns/day) (hour/ns) -79: Performance: 2111.238 0.011 +79: Performance: 1034.004 0.023 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180149,9 +180434,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.2 +79: Time: 0.001 0.001 95.8 79: (ns/day) (hour/ns) -79: Performance: 2496.189 0.010 +79: Performance: 2216.041 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180202,9 +180487,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.000 95.8 +79: Time: 0.001 0.001 95.4 79: (ns/day) (hour/ns) -79: Performance: 2958.979 0.008 +79: Performance: 2583.058 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180256,9 +180541,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.6 +79: Time: 0.001 0.001 95.4 79: (ns/day) (hour/ns) -79: Performance: 2699.647 0.009 +79: Performance: 2099.010 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: @@ -180310,9 +180595,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.7 +79: Time: 0.001 0.001 96.3 79: (ns/day) (hour/ns) -79: Performance: 2676.192 0.009 +79: Performance: 1719.875 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: @@ -180364,12 +180649,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.7 +79: Time: 0.001 0.001 95.2 79: (ns/day) (hour/ns) -79: Performance: 2627.119 0.009 +79: Performance: 2350.475 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (23 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (32 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -180411,9 +180696,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.0 +79: Time: 0.001 0.001 96.7 79: (ns/day) (hour/ns) -79: Performance: 2033.199 0.012 +79: Performance: 1670.443 0.014 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180454,9 +180739,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.2 +79: Time: 0.001 0.001 96.1 79: (ns/day) (hour/ns) -79: Performance: 2419.715 0.010 +79: Performance: 2262.429 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180499,9 +180784,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 95.6 +79: Time: 0.001 0.001 95.5 79: (ns/day) (hour/ns) -79: Performance: 2823.370 0.009 +79: Performance: 2543.598 0.009 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180545,9 +180830,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.8 +79: Time: 0.001 0.001 95.4 79: (ns/day) (hour/ns) -79: Performance: 2620.414 0.009 +79: Performance: 2250.034 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: @@ -180591,9 +180876,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.9 +79: Time: 0.002 0.002 98.1 79: (ns/day) (hour/ns) -79: Performance: 2549.915 0.009 +79: Performance: 659.381 0.036 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: @@ -180637,12 +180922,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.6 +79: Time: 0.001 0.001 95.5 79: (ns/day) (hour/ns) -79: Performance: 2679.684 0.009 +79: Performance: 2348.682 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (24 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (31 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -180684,9 +180969,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.8 +79: Time: 0.001 0.001 96.3 79: (ns/day) (hour/ns) -79: Performance: 2023.183 0.012 +79: Performance: 1790.870 0.013 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180727,9 +181012,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.0 +79: Time: 0.002 0.002 98.3 79: (ns/day) (hour/ns) -79: Performance: 2389.679 0.010 +79: Performance: 775.405 0.031 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180772,9 +181057,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.000 0.001 95.8 +79: Time: 0.001 0.001 95.6 79: (ns/day) (hour/ns) -79: Performance: 2818.204 0.009 +79: Performance: 2472.148 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180818,9 +181103,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.1 +79: Time: 0.001 0.001 95.8 79: (ns/day) (hour/ns) -79: Performance: 2612.635 0.009 +79: Performance: 2413.080 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: @@ -180864,9 +181149,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.9 +79: Time: 0.001 0.001 95.6 79: (ns/day) (hour/ns) -79: Performance: 2614.853 0.009 +79: Performance: 2253.326 0.011 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: @@ -180910,12 +181195,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.8 +79: Time: 0.001 0.001 95.6 79: (ns/day) (hour/ns) -79: Performance: 2611.528 0.009 +79: Performance: 2370.371 0.010 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (24 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (31 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -180961,9 +181246,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.6 +79: Time: 0.001 0.001 97.2 79: (ns/day) (hour/ns) -79: Performance: 1653.851 0.015 +79: Performance: 1545.170 0.016 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181008,9 +181293,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.4 +79: Time: 0.001 0.001 96.6 79: (ns/day) (hour/ns) -79: Performance: 1954.503 0.012 +79: Performance: 1639.328 0.015 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181067,7 +181352,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.001 0.001 96.7 79: (ns/day) (hour/ns) -79: Performance: 2208.098 0.011 +79: Performance: 1835.695 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181123,9 +181408,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.3 +79: Time: 0.002 0.002 98.1 79: (ns/day) (hour/ns) -79: Performance: 1912.634 0.013 +79: Performance: 897.000 0.027 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: @@ -181181,9 +181466,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.3 +79: Time: 0.001 0.001 97.9 79: (ns/day) (hour/ns) -79: Performance: 1998.246 0.012 +79: Performance: 1095.411 0.022 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: @@ -181239,12 +181524,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.3 +79: Time: 0.001 0.001 97.4 79: (ns/day) (hour/ns) -79: Performance: 2045.350 0.012 +79: Performance: 1383.781 0.017 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (25 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (34 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -181298,9 +181583,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.6 +79: Time: 0.001 0.001 97.2 79: (ns/day) (hour/ns) -79: Performance: 1584.922 0.015 +79: Performance: 1446.828 0.017 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181353,9 +181638,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.5 +79: Time: 0.001 0.001 96.9 79: (ns/day) (hour/ns) -79: Performance: 1826.443 0.013 +79: Performance: 1511.431 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181410,9 +181695,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.4 +79: Time: 0.002 0.002 98.1 79: (ns/day) (hour/ns) -79: Performance: 1451.601 0.017 +79: Performance: 788.506 0.030 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181468,9 +181753,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.9 +79: Time: 0.001 0.001 96.6 79: (ns/day) (hour/ns) -79: Performance: 1373.293 0.017 +79: Performance: 1568.779 0.015 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: @@ -181526,9 +181811,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.8 +79: Time: 0.001 0.001 96.9 79: (ns/day) (hour/ns) -79: Performance: 1399.817 0.017 +79: Performance: 1675.896 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: @@ -181584,12 +181869,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.2 +79: Time: 0.002 0.002 98.0 79: (ns/day) (hour/ns) -79: Performance: 1894.402 0.013 +79: Performance: 771.617 0.031 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (26 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (31 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -181635,9 +181920,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 98.0 +79: Time: 0.001 0.001 97.6 79: (ns/day) (hour/ns) -79: Performance: 1594.357 0.015 +79: Performance: 1413.304 0.017 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181682,9 +181967,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.1 +79: Time: 0.001 0.001 96.9 79: (ns/day) (hour/ns) -79: Performance: 1809.279 0.013 +79: Performance: 1649.864 0.015 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181731,9 +182016,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.0 +79: Time: 0.001 0.001 96.7 79: (ns/day) (hour/ns) -79: Performance: 2017.221 0.012 +79: Performance: 1842.283 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181781,9 +182066,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.1 +79: Time: 0.001 0.001 96.3 79: (ns/day) (hour/ns) -79: Performance: 1824.820 0.013 +79: Performance: 1592.708 0.015 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: @@ -181831,9 +182116,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.5 +79: Time: 0.001 0.001 97.1 79: (ns/day) (hour/ns) -79: Performance: 1917.993 0.013 +79: Performance: 1547.888 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: @@ -181881,12 +182166,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.2 +79: Time: 0.001 0.001 96.7 79: (ns/day) (hour/ns) -79: Performance: 1823.740 0.013 +79: Performance: 1715.565 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (25 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (28 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -181928,9 +182213,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.9 +79: Time: 0.001 0.001 96.5 79: (ns/day) (hour/ns) -79: Performance: 1620.782 0.015 +79: Performance: 1472.769 0.016 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181971,9 +182256,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.4 +79: Time: 0.001 0.001 95.6 79: (ns/day) (hour/ns) -79: Performance: 1927.595 0.012 +79: Performance: 1730.018 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182024,9 +182309,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.1 +79: Time: 0.001 0.002 97.2 79: (ns/day) (hour/ns) -79: Performance: 2188.488 0.011 +79: Performance: 956.614 0.025 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182078,9 +182363,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.9 +79: Time: 0.001 0.001 96.1 79: (ns/day) (hour/ns) -79: Performance: 1557.672 0.015 +79: Performance: 1749.672 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: @@ -182132,9 +182417,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.9 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 1021.827 0.023 +79: Performance: 1802.397 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: @@ -182186,12 +182471,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.4 +79: Time: 0.001 0.001 95.8 79: (ns/day) (hour/ns) -79: Performance: 2008.016 0.012 +79: Performance: 1755.655 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (26 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (31 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -182241,9 +182526,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.9 +79: Time: 0.001 0.001 96.2 79: (ns/day) (hour/ns) -79: Performance: 1550.225 0.015 +79: Performance: 1385.026 0.017 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182292,9 +182577,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.5 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 1818.357 0.013 +79: Performance: 1496.016 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182345,9 +182630,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.0 +79: Time: 0.001 0.001 95.2 79: (ns/day) (hour/ns) -79: Performance: 2018.543 0.012 +79: Performance: 1785.679 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182399,9 +182684,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.1 +79: Time: 0.002 0.002 96.8 79: (ns/day) (hour/ns) -79: Performance: 1900.831 0.013 +79: Performance: 824.711 0.029 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: @@ -182453,9 +182738,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.6 +79: Time: 0.001 0.001 95.6 79: (ns/day) (hour/ns) -79: Performance: 1909.078 0.013 +79: Performance: 1679.551 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: @@ -182507,12 +182792,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.0 +79: Time: 0.001 0.001 95.7 79: (ns/day) (hour/ns) -79: Performance: 1874.230 0.013 +79: Performance: 1706.536 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (26 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (33 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -182554,9 +182839,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 67.4 +79: Time: 0.001 0.001 96.2 79: (ns/day) (hour/ns) -79: Performance: 1082.705 0.022 +79: Performance: 1435.367 0.017 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182597,9 +182882,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.0 +79: Time: 0.001 0.001 96.1 79: (ns/day) (hour/ns) -79: Performance: 1404.284 0.017 +79: Performance: 1668.633 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182642,9 +182927,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.2 +79: Time: 0.001 0.001 95.6 79: (ns/day) (hour/ns) -79: Performance: 1735.867 0.014 +79: Performance: 1700.882 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182688,9 +182973,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.4 +79: Time: 0.001 0.001 95.8 79: (ns/day) (hour/ns) -79: Performance: 1713.656 0.014 +79: Performance: 1728.077 0.014 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: @@ -182734,9 +183019,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.1 +79: Time: 0.002 0.002 97.3 79: (ns/day) (hour/ns) -79: Performance: 1594.357 0.015 +79: Performance: 843.339 0.028 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: @@ -182780,12 +183065,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.4 +79: Time: 0.001 0.001 95.8 79: (ns/day) (hour/ns) -79: Performance: 1680.009 0.014 +79: Performance: 1650.306 0.015 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (31 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (34 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -182827,9 +183112,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.1 +79: Time: 0.001 0.001 96.4 79: (ns/day) (hour/ns) -79: Performance: 1313.840 0.018 +79: Performance: 1316.648 0.018 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182870,9 +183155,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.5 +79: Time: 0.001 0.001 96.1 79: (ns/day) (hour/ns) -79: Performance: 1528.683 0.016 +79: Performance: 1448.188 0.017 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182923,9 +183208,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.6 +79: Time: 0.001 0.001 96.1 79: (ns/day) (hour/ns) -79: Performance: 1746.200 0.014 +79: Performance: 1596.009 0.015 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182977,9 +183262,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.3 +79: Time: 0.001 0.001 96.2 79: (ns/day) (hour/ns) -79: Performance: 1167.664 0.021 +79: Performance: 1472.769 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: @@ -183031,9 +183316,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.5 +79: Time: 0.001 0.001 96.0 79: (ns/day) (hour/ns) -79: Performance: 1159.750 0.021 +79: Performance: 1552.569 0.015 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: @@ -183085,12 +183370,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.9 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 1668.633 0.014 +79: Performance: 1481.981 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (34 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (32 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -183138,9 +183423,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.2 +79: Time: 0.002 0.002 96.8 79: (ns/day) (hour/ns) -79: Performance: 1146.370 0.021 +79: Performance: 809.114 0.030 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183187,9 +183472,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.7 +79: Time: 0.001 0.001 95.9 79: (ns/day) (hour/ns) -79: Performance: 1251.136 0.019 +79: Performance: 1127.694 0.021 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183246,9 +183531,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.3 +79: Time: 0.001 0.001 96.0 79: (ns/day) (hour/ns) -79: Performance: 1002.375 0.024 +79: Performance: 1233.105 0.019 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183306,9 +183591,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.8 +79: Time: 0.001 0.001 96.4 79: (ns/day) (hour/ns) -79: Performance: 1323.436 0.018 +79: Performance: 1195.303 0.020 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: @@ -183366,9 +183651,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.9 +79: Time: 0.001 0.001 96.0 79: (ns/day) (hour/ns) -79: Performance: 1337.805 0.018 +79: Performance: 1062.171 0.023 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: @@ -183426,12 +183711,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.7 +79: Time: 0.001 0.001 96.1 79: (ns/day) (hour/ns) -79: Performance: 1334.617 0.018 +79: Performance: 1116.656 0.021 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (29 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (39 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -183473,9 +183758,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.4 +79: Time: 0.001 0.001 96.9 79: (ns/day) (hour/ns) -79: Performance: 1381.919 0.017 +79: Performance: 1196.929 0.020 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183516,9 +183801,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.4 +79: Time: 0.001 0.001 96.0 79: (ns/day) (hour/ns) -79: Performance: 1106.230 0.022 +79: Performance: 1350.415 0.018 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183561,9 +183846,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.4 +79: Time: 0.001 0.001 95.6 79: (ns/day) (hour/ns) -79: Performance: 1655.629 0.014 +79: Performance: 1476.652 0.016 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183607,9 +183892,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.7 +79: Time: 0.002 0.002 97.1 79: (ns/day) (hour/ns) -79: Performance: 1645.018 0.015 +79: Performance: 690.185 0.035 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: @@ -183653,9 +183938,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.9 +79: Time: 0.002 0.002 96.5 79: (ns/day) (hour/ns) -79: Performance: 1624.201 0.015 +79: Performance: 906.503 0.026 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: @@ -183699,18 +183984,18 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 97.3 +79: Time: 0.002 0.002 97.6 79: (ns/day) (hour/ns) -79: Performance: 1644.579 0.015 +79: Performance: 922.935 0.026 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (29 ms) -79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (638 ms total) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (38 ms) +79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (829 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 25 tests from 1 test suite ran. (646 ms total) +79: [==========] 25 tests from 1 test suite ran. (837 ms total) 79: [ PASSED ] 25 tests. -79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 0.67 sec +79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 0.85 sec test 80 Start 80: MdrunCoordinationCouplingTests2Ranks @@ -183770,18 +184055,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.4%. -80: The balanceable part of the MD step is 55%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Average load imbalance: 1.5%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: 80: NOTE: 38 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 195.5 +80: Time: 0.004 0.002 195.0 80: (ns/day) (hour/ns) -80: Performance: 815.163 0.029 +80: Performance: 772.730 0.031 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183831,18 +184116,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.5%. +80: Average load imbalance: 2.0%. 80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.9 +80: Time: 0.002 0.001 190.2 80: (ns/day) (hour/ns) -80: Performance: 1847.254 0.013 +80: Performance: 1810.342 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183903,8 +184188,8 @@ 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 3.0%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: 80: NOTE: 28 % of the run time was spent communicating energies, @@ -183913,7 +184198,7 @@ 80: Core t (s) Wall t (s) (%) 80: Time: 0.001 0.001 188.9 80: (ns/day) (hour/ns) -80: Performance: 2184.995 0.011 +80: Performance: 2130.219 0.011 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183974,18 +184259,19 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.1%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 3.0%. +80: The balanceable part of the MD step is 1%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.0%. 80: 80: -80: NOTE: 30 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options +80: NOTE: 93 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.5 +80: Time: 0.021 0.011 199.1 80: (ns/day) (hour/ns) -80: Performance: 1930.615 0.012 +80: Performance: 137.106 0.175 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: @@ -184046,18 +184332,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.9%. -80: The balanceable part of the MD step is 37%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: Average load imbalance: 3.1%. +80: The balanceable part of the MD step is 38%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 30 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.4 +80: Time: 0.001 0.001 188.8 80: (ns/day) (hour/ns) -80: Performance: 1996.304 0.012 +80: Performance: 2017.552 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: @@ -184118,21 +184404,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. +80: Average load imbalance: 3.1%. 80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.0 +80: Time: 0.001 0.001 189.4 80: (ns/day) (hour/ns) -80: Performance: 1960.100 0.012 +80: Performance: 2080.930 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (103 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (721 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -184196,13 +184482,13 @@ 80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: -80: NOTE: 25 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.8 +80: Time: 0.003 0.001 194.1 80: (ns/day) (hour/ns) -80: Performance: 1354.870 0.018 +80: Performance: 997.909 0.024 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184260,18 +184546,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.0%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 1.8%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: 80: NOTE: 26 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.9 +80: Time: 0.002 0.001 190.4 80: (ns/day) (hour/ns) -80: Performance: 1690.613 0.014 +80: Performance: 1627.634 0.015 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184331,18 +184617,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Average load imbalance: 3.0%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.3%. 80: 80: 80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.8 +80: Time: 0.001 0.001 188.5 80: (ns/day) (hour/ns) -80: Performance: 2028.513 0.012 +80: Performance: 1916.800 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184403,8 +184689,8 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Average load imbalance: 2.0%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: @@ -184412,9 +184698,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.1 +80: Time: 0.001 0.001 188.9 80: (ns/day) (hour/ns) -80: Performance: 1915.905 0.013 +80: Performance: 1878.803 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: @@ -184476,7 +184762,7 @@ 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 2.7%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: @@ -184484,9 +184770,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.8 +80: Time: 0.001 0.001 189.2 80: (ns/day) (hour/ns) -80: Performance: 1952.954 0.012 +80: Performance: 1884.262 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: @@ -184547,21 +184833,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. +80: Average load imbalance: 1.9%. 80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: 80: NOTE: 32 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.5 +80: Time: 0.001 0.001 189.3 80: (ns/day) (hour/ns) -80: Performance: 1687.372 0.014 +80: Performance: 1861.488 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (820 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (178 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -184612,18 +184898,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.8%. -80: The balanceable part of the MD step is 56%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 1.2%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: -80: NOTE: 25 % of the run time was spent communicating energies, +80: NOTE: 26 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 192.2 +80: Time: 0.002 0.001 191.1 80: (ns/day) (hour/ns) -80: Performance: 1299.429 0.018 +80: Performance: 1517.201 0.016 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184673,18 +184959,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.0%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: Average load imbalance: 1.6%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: -80: NOTE: 23 % of the run time was spent communicating energies, +80: NOTE: 71 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.5 +80: Time: 0.004 0.002 195.6 80: (ns/day) (hour/ns) -80: Performance: 1558.263 0.015 +80: Performance: 691.658 0.035 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184736,18 +185022,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 1.7%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: 80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.5 +80: Time: 0.002 0.001 189.9 80: (ns/day) (hour/ns) -80: Performance: 1999.868 0.012 +80: Performance: 1734.890 0.014 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184800,8 +185086,8 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.4%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: @@ -184809,9 +185095,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.9 +80: Time: 0.001 0.001 188.8 80: (ns/day) (hour/ns) -80: Performance: 1880.523 0.013 +80: Performance: 1869.112 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: @@ -184863,19 +185149,29 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 18.7%. +80: The balanceable part of the MD step is 38%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 7.1%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 7.1 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 17 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 43 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.7 +80: Time: 0.670 0.335 200.0 80: (ns/day) (hour/ns) -80: Performance: 1605.785 0.015 +80: Performance: 4.386 5.472 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: @@ -184928,21 +185224,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.8%. +80: Average load imbalance: 1.6%. 80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 33 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.7 +80: Time: 0.001 0.001 189.3 80: (ns/day) (hour/ns) -80: Performance: 1922.482 0.012 +80: Performance: 1881.097 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (264 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1581 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -184993,18 +185289,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Average load imbalance: 1.6%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: -80: NOTE: 25 % of the run time was spent communicating energies, +80: NOTE: 26 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.8 +80: Time: 0.002 0.001 191.6 80: (ns/day) (hour/ns) -80: Performance: 1468.206 0.016 +80: Performance: 1494.202 0.016 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185054,18 +185350,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.5%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Average load imbalance: 2.2%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: 80: NOTE: 26 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.6 +80: Time: 0.002 0.001 189.9 80: (ns/day) (hour/ns) -80: Performance: 1779.233 0.013 +80: Performance: 1788.271 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185117,18 +185413,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 2.1%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: 80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.1 +80: Time: 0.001 0.001 189.0 80: (ns/day) (hour/ns) -80: Performance: 2004.097 0.012 +80: Performance: 1951.099 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185186,13 +185482,13 @@ 80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 33 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.1 +80: Time: 0.002 0.001 189.8 80: (ns/day) (hour/ns) -80: Performance: 1926.088 0.012 +80: Performance: 1707.009 0.014 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: @@ -185245,18 +185541,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 2.9%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: 80: NOTE: 32 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.2 +80: Time: 0.002 0.001 188.7 80: (ns/day) (hour/ns) -80: Performance: 1881.672 0.013 +80: Performance: 1813.273 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: @@ -185309,21 +185605,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.5%. +80: Average load imbalance: 2.4%. 80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: 80: NOTE: 32 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.6 +80: Time: 0.001 0.001 189.0 80: (ns/day) (hour/ns) -80: Performance: 1854.483 0.013 +80: Performance: 1895.859 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (126 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (230 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -185367,13 +185663,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 71 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.9 +80: Time: 0.005 0.002 196.3 80: (ns/day) (hour/ns) -80: Performance: 1577.617 0.015 +80: Performance: 622.597 0.039 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185420,9 +185716,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.6 +80: Time: 0.001 0.001 190.4 80: (ns/day) (hour/ns) -80: Performance: 1858.960 0.013 +80: Performance: 1958.542 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185475,13 +185771,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.3 +80: Time: 0.001 0.001 188.2 80: (ns/day) (hour/ns) -80: Performance: 2160.475 0.011 +80: Performance: 2178.813 0.011 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185535,13 +185831,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.2 +80: Time: 0.800 0.416 192.3 80: (ns/day) (hour/ns) -80: Performance: 2034.542 0.012 +80: Performance: 3.531 6.796 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: @@ -185595,13 +185891,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 33 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.3 +80: Time: 0.001 0.001 188.3 80: (ns/day) (hour/ns) -80: Performance: 2020.198 0.012 +80: Performance: 2071.484 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: @@ -185659,12 +185955,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.8 +80: Time: 0.001 0.001 187.4 80: (ns/day) (hour/ns) -80: Performance: 1972.968 0.012 +80: Performance: 2108.709 0.011 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (142 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1355 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -185720,9 +186016,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.0 +80: Time: 0.002 0.001 190.9 80: (ns/day) (hour/ns) -80: Performance: 1514.962 0.016 +80: Performance: 1587.577 0.015 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185777,9 +186073,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.5 +80: Time: 0.001 0.001 189.3 80: (ns/day) (hour/ns) -80: Performance: 1821.314 0.013 +80: Performance: 1868.262 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185836,9 +186132,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.0 +80: Time: 0.001 0.001 188.3 80: (ns/day) (hour/ns) -80: Performance: 2077.422 0.012 +80: Performance: 2204.148 0.011 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185892,13 +186188,14 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options +80: NOTE: 58 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.3 +80: Time: 0.095 0.048 199.8 80: (ns/day) (hour/ns) -80: Performance: 1973.600 0.012 +80: Performance: 30.733 0.781 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: @@ -185952,13 +186249,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 33 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.5 +80: Time: 0.001 0.001 187.3 80: (ns/day) (hour/ns) -80: Performance: 2038.244 0.012 +80: Performance: 2076.721 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: @@ -186016,12 +186313,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.6 +80: Time: 0.001 0.001 188.3 80: (ns/day) (hour/ns) -80: Performance: 1940.956 0.012 +80: Performance: 2034.206 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (401 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1280 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -186065,13 +186362,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 26 % of the run time was spent communicating energies, +80: NOTE: 27 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.5 +80: Time: 0.002 0.001 190.3 80: (ns/day) (hour/ns) -80: Performance: 1504.051 0.016 +80: Performance: 1583.497 0.015 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186118,9 +186415,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.0 +80: Time: 0.002 0.001 189.9 80: (ns/day) (hour/ns) -80: Performance: 1838.434 0.013 +80: Performance: 1842.834 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186165,13 +186462,17 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 70 % of the run time was spent in domain decomposition, +80: 1 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 9 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 187.6 +80: Time: 0.004 0.002 196.2 80: (ns/day) (hour/ns) -80: Performance: 2054.559 0.012 +80: Performance: 649.030 0.037 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186217,13 +186518,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 35 % of the run time was spent communicating energies, +80: NOTE: 55 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.1 +80: Time: 0.992 0.512 193.8 80: (ns/day) (hour/ns) -80: Performance: 1817.552 0.013 +80: Performance: 2.870 8.364 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: @@ -186269,13 +186570,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 34 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 187.7 +80: Time: 0.001 0.001 189.1 80: (ns/day) (hour/ns) -80: Performance: 1897.319 0.013 +80: Performance: 1941.874 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: @@ -186321,16 +186622,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 26 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 187.6 +80: Time: 0.002 0.001 190.7 80: (ns/day) (hour/ns) -80: Performance: 1912.634 0.013 +80: Performance: 1355.317 0.018 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (531 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2010 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -186374,13 +186675,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 26 % of the run time was spent communicating energies, +80: NOTE: 21 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.1 +80: Time: 0.002 0.001 192.9 80: (ns/day) (hour/ns) -80: Performance: 1570.378 0.015 +80: Performance: 1133.712 0.021 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186427,9 +186728,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.4 +80: Time: 0.002 0.001 189.4 80: (ns/day) (hour/ns) -80: Performance: 1857.279 0.013 +80: Performance: 1767.999 0.014 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186474,13 +186775,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 30 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.4 +80: Time: 0.001 0.001 188.3 80: (ns/day) (hour/ns) -80: Performance: 2121.782 0.011 +80: Performance: 2154.430 0.011 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186530,9 +186831,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.4 +80: Time: 0.001 0.001 188.1 80: (ns/day) (hour/ns) -80: Performance: 2066.967 0.012 +80: Performance: 2025.512 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: @@ -186582,9 +186883,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.3 +80: Time: 0.001 0.001 188.4 80: (ns/day) (hour/ns) -80: Performance: 1933.645 0.012 +80: Performance: 1922.782 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: @@ -186634,12 +186935,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.2 +80: Time: 0.001 0.001 188.0 80: (ns/day) (hour/ns) -80: Performance: 1958.542 0.012 +80: Performance: 1894.402 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (311 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (236 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -186688,13 +186989,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.4 +80: Time: 0.002 0.001 190.9 80: (ns/day) (hour/ns) -80: Performance: 1602.235 0.015 +80: Performance: 1597.043 0.015 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186742,13 +187043,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 28 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.6 +80: Time: 0.001 0.001 189.8 80: (ns/day) (hour/ns) -80: Performance: 1882.247 0.013 +80: Performance: 1889.753 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186810,9 +187111,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.9 +80: Time: 0.001 0.001 188.4 80: (ns/day) (hour/ns) -80: Performance: 2177.658 0.011 +80: Performance: 2111.238 0.011 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186871,13 +187172,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 33 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.2 +80: Time: 0.001 0.001 188.3 80: (ns/day) (hour/ns) -80: Performance: 2006.381 0.012 +80: Performance: 2022.519 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: @@ -186936,13 +187237,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 34 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.3 +80: Time: 0.001 0.001 188.0 80: (ns/day) (hour/ns) -80: Performance: 2020.861 0.012 +80: Performance: 2039.932 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: @@ -187005,12 +187306,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.5 +80: Time: 0.001 0.001 188.6 80: (ns/day) (hour/ns) -80: Performance: 2088.337 0.011 +80: Performance: 1993.397 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (428 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (253 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -187067,13 +187368,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 26 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.2 +80: Time: 0.002 0.001 190.8 80: (ns/day) (hour/ns) -80: Performance: 1534.968 0.016 +80: Performance: 1539.571 0.016 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187129,13 +187430,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 26 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.8 +80: Time: 0.001 0.001 189.2 80: (ns/day) (hour/ns) -80: Performance: 1582.480 0.015 +80: Performance: 1920.385 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187193,13 +187494,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 30 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.1 +80: Time: 0.001 0.001 187.6 80: (ns/day) (hour/ns) -80: Performance: 2105.466 0.011 +80: Performance: 2162.750 0.011 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187262,9 +187563,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.3 +80: Time: 0.001 0.001 188.2 80: (ns/day) (hour/ns) -80: Performance: 2014.912 0.012 +80: Performance: 1985.047 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: @@ -187323,13 +187624,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 33 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 187.9 +80: Time: 0.001 0.001 188.5 80: (ns/day) (hour/ns) -80: Performance: 1936.380 0.012 +80: Performance: 2051.138 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: @@ -187392,12 +187693,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.6 +80: Time: 0.001 0.001 188.3 80: (ns/day) (hour/ns) -80: Performance: 1970.759 0.012 +80: Performance: 2055.587 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (268 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (331 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -187446,13 +187747,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 39 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.0 +80: Time: 0.002 0.001 191.7 80: (ns/day) (hour/ns) -80: Performance: 1516.641 0.016 +80: Performance: 1339.551 0.018 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187504,9 +187805,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.8 +80: Time: 0.001 0.001 189.7 80: (ns/day) (hour/ns) -80: Performance: 1833.237 0.013 +80: Performance: 1890.043 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187556,13 +187857,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 30 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.5 +80: Time: 0.001 0.001 187.6 80: (ns/day) (hour/ns) -80: Performance: 1873.090 0.013 +80: Performance: 2060.055 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187613,13 +187914,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 34 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.0 +80: Time: 0.001 0.001 188.3 80: (ns/day) (hour/ns) -80: Performance: 1985.367 0.012 +80: Performance: 1993.397 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: @@ -187670,13 +187971,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 34 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.5 +80: Time: 0.001 0.001 187.9 80: (ns/day) (hour/ns) -80: Performance: 1829.970 0.013 +80: Performance: 2012.937 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: @@ -187731,12 +188032,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.0 +80: Time: 0.001 0.001 188.2 80: (ns/day) (hour/ns) -80: Performance: 2048.070 0.012 +80: Performance: 1947.090 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (581 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (100 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -187789,9 +188090,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.4 +80: Time: 0.002 0.001 190.9 80: (ns/day) (hour/ns) -80: Performance: 1524.333 0.016 +80: Performance: 1548.277 0.016 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187843,9 +188144,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.1 +80: Time: 0.002 0.001 189.3 80: (ns/day) (hour/ns) -80: Performance: 1826.985 0.013 +80: Performance: 1799.764 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187899,9 +188200,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.0 +80: Time: 0.001 0.001 187.7 80: (ns/day) (hour/ns) -80: Performance: 2118.863 0.011 +80: Performance: 2165.411 0.011 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187956,9 +188257,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.1 +80: Time: 0.001 0.001 188.3 80: (ns/day) (hour/ns) -80: Performance: 2017.552 0.012 +80: Performance: 2035.551 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: @@ -188009,13 +188310,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 33 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.0 +80: Time: 0.001 0.001 188.2 80: (ns/day) (hour/ns) -80: Performance: 1936.380 0.012 +80: Performance: 2102.951 0.011 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: @@ -188070,12 +188371,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 188.4 +80: Time: 0.001 0.001 187.7 80: (ns/day) (hour/ns) -80: Performance: 2066.967 0.012 +80: Performance: 1937.294 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (409 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (134 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -188123,9 +188424,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 192.3 +80: Time: 0.002 0.001 191.8 80: (ns/day) (hour/ns) -80: Performance: 1565.987 0.015 +80: Performance: 1679.551 0.014 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188172,9 +188473,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 191.0 +80: Time: 0.001 0.001 191.5 80: (ns/day) (hour/ns) -80: Performance: 1912.040 0.013 +80: Performance: 1894.984 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188227,13 +188528,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.6 +80: Time: 0.001 0.001 189.2 80: (ns/day) (hour/ns) -80: Performance: 2154.430 0.011 +80: Performance: 2102.233 0.011 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188291,9 +188592,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.9 +80: Time: 0.001 0.001 189.7 80: (ns/day) (hour/ns) -80: Performance: 2113.411 0.011 +80: Performance: 2135.018 0.011 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: @@ -188351,9 +188652,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.1 +80: Time: 0.001 0.001 189.7 80: (ns/day) (hour/ns) -80: Performance: 2171.900 0.011 +80: Performance: 2157.448 0.011 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: @@ -188407,16 +188708,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 32 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.7 +80: Time: 0.001 0.001 189.4 80: (ns/day) (hour/ns) -80: Performance: 1986.647 0.012 +80: Performance: 2000.842 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (126 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (277 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -188472,9 +188773,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.8 +80: Time: 0.002 0.001 191.9 80: (ns/day) (hour/ns) -80: Performance: 1550.030 0.015 +80: Performance: 1636.932 0.015 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188525,13 +188826,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 28 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.7 +80: Time: 0.002 0.001 191.0 80: (ns/day) (hour/ns) -80: Performance: 1862.613 0.013 +80: Performance: 1861.488 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188584,13 +188885,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 31 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.8 +80: Time: 0.001 0.001 189.7 80: (ns/day) (hour/ns) -80: Performance: 2168.460 0.011 +80: Performance: 2146.174 0.011 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188644,13 +188945,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 31 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.2 +80: Time: 0.002 0.001 190.3 80: (ns/day) (hour/ns) -80: Performance: 2041.284 0.012 +80: Performance: 1666.827 0.014 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: @@ -188704,13 +189005,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.0 +80: Time: 0.002 0.001 191.8 80: (ns/day) (hour/ns) -80: Performance: 2178.813 0.011 +80: Performance: 1514.776 0.016 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: @@ -188768,12 +189069,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.8 +80: Time: 0.001 0.001 189.3 80: (ns/day) (hour/ns) -80: Performance: 2039.256 0.012 +80: Performance: 2040.607 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (481 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (48 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -188821,9 +189122,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 192.2 +80: Time: 0.002 0.001 192.1 80: (ns/day) (hour/ns) -80: Performance: 1536.883 0.016 +80: Performance: 1594.976 0.015 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188866,13 +189167,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 28 % of the run time was spent communicating energies, +80: NOTE: 39 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.9 +80: Time: 0.003 0.002 193.7 80: (ns/day) (hour/ns) -80: Performance: 1839.258 0.013 +80: Performance: 969.638 0.025 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188921,9 +189222,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.0 +80: Time: 0.001 0.001 189.9 80: (ns/day) (hour/ns) -80: Performance: 2089.754 0.011 +80: Performance: 2071.832 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188973,9 +189274,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.7 +80: Time: 0.001 0.001 189.8 80: (ns/day) (hour/ns) -80: Performance: 2020.861 0.012 +80: Performance: 1960.724 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: @@ -189025,9 +189326,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.2 +80: Time: 0.001 0.001 189.7 80: (ns/day) (hour/ns) -80: Performance: 2039.256 0.012 +80: Performance: 2008.671 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: @@ -189077,12 +189378,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 189.9 +80: Time: 0.001 0.001 190.0 80: (ns/day) (hour/ns) -80: Performance: 2020.861 0.012 +80: Performance: 2020.529 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (107 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (37 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -189126,13 +189427,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 24 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 192.3 +80: Time: 0.002 0.001 128.7 80: (ns/day) (hour/ns) -80: Performance: 1566.385 0.015 +80: Performance: 1047.542 0.023 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189175,13 +189476,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) 80: Time: 0.002 0.001 191.4 80: (ns/day) (hour/ns) -80: Performance: 1734.401 0.014 +80: Performance: 1862.332 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189230,9 +189531,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.0 +80: Time: 0.001 0.001 190.1 80: (ns/day) (hour/ns) -80: Performance: 2068.007 0.012 +80: Performance: 2056.616 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189278,13 +189579,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 33 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.5 +80: Time: 0.001 0.001 190.1 80: (ns/day) (hour/ns) -80: Performance: 1944.632 0.012 +80: Performance: 1898.488 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: @@ -189334,9 +189635,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.2 +80: Time: 0.001 0.001 189.9 80: (ns/day) (hour/ns) -80: Performance: 1955.744 0.012 +80: Performance: 1914.417 0.013 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: @@ -189382,16 +189683,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 34 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.001 0.001 190.2 +80: Time: 0.001 0.001 189.7 80: (ns/day) (hour/ns) -80: Performance: 2030.184 0.012 +80: Performance: 1993.075 0.012 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (179 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (33 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -189442,15 +189743,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.1%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: Average load imbalance: 1.6%. +80: The balanceable part of the MD step is 59%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: +80: NOTE: 5 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 192.0 +80: Time: 0.003 0.001 191.5 80: (ns/day) (hour/ns) -80: Performance: 966.595 0.025 +80: Performance: 1060.069 0.023 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189500,18 +189804,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.7%. -80: The balanceable part of the MD step is 59%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 1.6%. +80: The balanceable part of the MD step is 58%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: 80: NOTE: 6 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.4 +80: Time: 0.002 0.001 190.5 80: (ns/day) (hour/ns) -80: Performance: 1198.676 0.020 +80: Performance: 1175.910 0.020 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189570,17 +189874,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.2%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.2%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 2.8%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.3 +80: Time: 0.002 0.001 190.2 80: (ns/day) (hour/ns) -80: Performance: 1369.630 0.018 +80: Performance: 1281.321 0.019 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189641,15 +189944,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 2.7%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.3%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.5 +80: Time: 0.002 0.001 188.9 80: (ns/day) (hour/ns) -80: Performance: 1292.749 0.019 +80: Performance: 1344.521 0.018 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: @@ -189709,17 +190012,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.7%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.1%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 2.0%. +80: The balanceable part of the MD step is 42%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: 80: +80: NOTE: 11 % of the run time was spent in domain decomposition, +80: 2 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.9 +80: Time: 0.003 0.002 176.0 80: (ns/day) (hour/ns) -80: Performance: 1300.252 0.018 +80: Performance: 881.407 0.027 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: @@ -189780,18 +190086,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.6%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 3.2%. +80: The balanceable part of the MD step is 25%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.6 +80: Time: 0.003 0.002 174.0 80: (ns/day) (hour/ns) -80: Performance: 1411.362 0.017 +80: Performance: 877.702 0.027 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (64 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (38 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -189850,18 +190156,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.7%. -80: The balanceable part of the MD step is 60%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 2.0%. +80: The balanceable part of the MD step is 59%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: 80: NOTE: 5 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 190.9 +80: Time: 0.003 0.001 191.2 80: (ns/day) (hour/ns) -80: Performance: 1011.841 0.024 +80: Performance: 1081.090 0.022 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189919,18 +190225,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.8%. -80: The balanceable part of the MD step is 59%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 2.3%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 10 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.0 +80: Time: 0.003 0.002 192.1 80: (ns/day) (hour/ns) -80: Performance: 1155.075 0.021 +80: Performance: 872.358 0.028 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189990,18 +190296,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 55%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 2.1%. +80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 6 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.3 +80: Time: 0.002 0.001 189.4 80: (ns/day) (hour/ns) -80: Performance: 1241.304 0.019 +80: Performance: 1332.741 0.018 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190062,18 +190368,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.8%. +80: Average load imbalance: 2.2%. 80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. -80: +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: -80: NOTE: 5 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) 80: Time: 0.002 0.001 190.2 80: (ns/day) (hour/ns) -80: Performance: 1234.835 0.019 +80: Performance: 1133.921 0.021 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: @@ -190134,18 +190437,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.6%. +80: Average load imbalance: 1.3%. 80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: 80: NOTE: 5 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.8 +80: Time: 0.002 0.001 189.9 80: (ns/day) (hour/ns) -80: Performance: 1193.451 0.020 +80: Performance: 1256.239 0.019 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: @@ -190206,21 +190509,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.6%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: Average load imbalance: 1.9%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: 80: NOTE: 5 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.4 +80: Time: 0.002 0.001 190.3 80: (ns/day) (hour/ns) -80: Performance: 1265.919 0.019 +80: Performance: 1174.341 0.020 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (368 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (38 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -190271,18 +190574,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.5%. -80: The balanceable part of the MD step is 60%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 1.2%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 11 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 191.7 +80: Time: 0.003 0.002 187.5 80: (ns/day) (hour/ns) -80: Performance: 1044.168 0.023 +80: Performance: 875.582 0.027 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190332,18 +190635,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. -80: The balanceable part of the MD step is 58%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 1.4%. +80: The balanceable part of the MD step is 59%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 5 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.9 +80: Time: 0.002 0.001 190.3 80: (ns/day) (hour/ns) -80: Performance: 1135.907 0.021 +80: Performance: 1202.302 0.020 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190395,18 +190698,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.4%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 1.8%. +80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: 80: NOTE: 6 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.9 +80: Time: 0.002 0.001 189.3 80: (ns/day) (hour/ns) -80: Performance: 1227.821 0.020 +80: Performance: 1348.494 0.018 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190459,18 +190762,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. +80: Average load imbalance: 1.8%. 80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. -80: +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: -80: NOTE: 5 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) 80: Time: 0.002 0.001 189.5 80: (ns/day) (hour/ns) -80: Performance: 1170.659 0.021 +80: Performance: 1190.223 0.020 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: @@ -190523,8 +190823,8 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.1%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Average load imbalance: 2.2%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: @@ -190532,9 +190832,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.3 +80: Time: 0.002 0.001 189.8 80: (ns/day) (hour/ns) -80: Performance: 1166.227 0.021 +80: Performance: 1295.059 0.019 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: @@ -190587,21 +190887,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. +80: Average load imbalance: 1.9%. 80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: 80: NOTE: 5 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.9 +80: Time: 0.002 0.001 186.8 80: (ns/day) (hour/ns) -80: Performance: 1219.316 0.020 +80: Performance: 1296.967 0.019 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (276 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (35 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -190649,9 +190949,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 190.4 +80: Time: 0.002 0.001 190.0 80: (ns/day) (hour/ns) -80: Performance: 1114.636 0.022 +80: Performance: 1157.354 0.021 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190698,9 +190998,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.7 +80: Time: 0.002 0.001 188.9 80: (ns/day) (hour/ns) -80: Performance: 1288.692 0.019 +80: Performance: 1278.529 0.019 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190754,9 +191054,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.4 +80: Time: 0.004 0.002 188.1 80: (ns/day) (hour/ns) -80: Performance: 1443.269 0.017 +80: Performance: 712.207 0.034 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190811,9 +191111,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.0 +80: Time: 0.003 0.002 189.0 80: (ns/day) (hour/ns) -80: Performance: 1364.321 0.018 +80: Performance: 927.940 0.026 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: @@ -190868,9 +191168,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.7 +80: Time: 0.003 0.001 188.9 80: (ns/day) (hour/ns) -80: Performance: 1346.284 0.018 +80: Performance: 997.021 0.024 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: @@ -190925,12 +191225,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.9 +80: Time: 0.003 0.002 189.9 80: (ns/day) (hour/ns) -80: Performance: 1367.957 0.018 +80: Performance: 927.451 0.026 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (251 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (43 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -190982,13 +191282,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 190.1 +80: Time: 0.004 0.002 189.8 80: (ns/day) (hour/ns) -80: Performance: 1045.409 0.023 +80: Performance: 745.203 0.032 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191039,13 +191336,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, +80: NOTE: 5 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.0 +80: Time: 0.002 0.001 188.6 80: (ns/day) (hour/ns) -80: Performance: 1185.185 0.020 +80: Performance: 1112.623 0.022 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191098,13 +191395,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.1 +80: Time: 0.002 0.001 189.1 80: (ns/day) (hour/ns) -80: Performance: 1301.763 0.018 +80: Performance: 1149.472 0.021 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191158,10 +191452,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 5 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 190.1 +80: Time: 0.002 0.001 187.4 80: (ns/day) (hour/ns) -80: Performance: 951.076 0.025 +80: Performance: 1303.829 0.018 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: @@ -191219,9 +191516,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.7 +80: Time: 0.002 0.001 187.1 80: (ns/day) (hour/ns) -80: Performance: 1226.599 0.020 +80: Performance: 1238.933 0.019 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: @@ -191279,12 +191576,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.8 +80: Time: 0.002 0.001 188.0 80: (ns/day) (hour/ns) -80: Performance: 1313.419 0.018 +80: Performance: 1320.599 0.018 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (257 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (38 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -191332,9 +191629,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 188.0 +80: Time: 0.003 0.001 189.0 80: (ns/day) (hour/ns) -80: Performance: 979.582 0.025 +80: Performance: 1024.887 0.023 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191381,9 +191678,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.2 +80: Time: 0.002 0.001 188.3 80: (ns/day) (hour/ns) -80: Performance: 1238.435 0.019 +80: Performance: 1264.360 0.019 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191428,10 +191725,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 5 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.3 +80: Time: 0.002 0.001 187.6 80: (ns/day) (hour/ns) -80: Performance: 1266.309 0.019 +80: Performance: 1340.863 0.018 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191477,13 +191777,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 7 % of the run time was spent communicating energies, +80: NOTE: 5 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.7 +80: Time: 0.002 0.001 187.6 80: (ns/day) (hour/ns) -80: Performance: 1212.000 0.020 +80: Performance: 1271.799 0.019 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: @@ -191533,9 +191833,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.4 +80: Time: 0.002 0.001 187.5 80: (ns/day) (hour/ns) -80: Performance: 1285.331 0.019 +80: Performance: 1281.188 0.019 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: @@ -191581,16 +191881,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 6 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 187.9 +80: Time: 0.002 0.001 188.3 80: (ns/day) (hour/ns) -80: Performance: 1308.954 0.018 +80: Performance: 1201.247 0.020 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (174 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (35 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -191635,9 +191935,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 190.7 +80: Time: 0.003 0.001 188.8 80: (ns/day) (hour/ns) -80: Performance: 1012.423 0.024 +80: Performance: 1009.437 0.024 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191680,13 +191980,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 18 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.9 +80: Time: 0.003 0.002 191.0 80: (ns/day) (hour/ns) -80: Performance: 1116.960 0.021 +80: Performance: 943.213 0.025 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191739,13 +192039,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 7 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.0 +80: Time: 0.003 0.001 176.7 80: (ns/day) (hour/ns) -80: Performance: 1197.744 0.020 +80: Performance: 1000.665 0.024 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191799,13 +192099,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 6 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.4 +80: Time: 0.002 0.001 188.5 80: (ns/day) (hour/ns) -80: Performance: 1150.223 0.021 +80: Performance: 1140.112 0.021 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: @@ -191859,10 +192159,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 6 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.6 +80: Time: 0.002 0.001 188.7 80: (ns/day) (hour/ns) -80: Performance: 1170.437 0.021 +80: Performance: 1191.950 0.020 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: @@ -191916,16 +192219,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 189.6 +80: Time: 0.002 0.001 188.2 80: (ns/day) (hour/ns) -80: Performance: 1171.661 0.020 +80: Performance: 1168.660 0.021 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (168 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (37 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -191975,10 +192275,17 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 10 % of the run time was spent in domain decomposition, +80: 1 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 8 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 191.2 +80: Time: 0.005 0.003 191.7 80: (ns/day) (hour/ns) -80: Performance: 810.018 0.030 +80: Performance: 549.024 0.044 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192027,10 +192334,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 7 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 189.6 +80: Time: 0.004 0.002 191.5 80: (ns/day) (hour/ns) -80: Performance: 895.435 0.027 +80: Performance: 687.413 0.035 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192090,9 +192400,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 189.6 +80: Time: 0.004 0.002 190.1 80: (ns/day) (hour/ns) -80: Performance: 986.800 0.024 +80: Performance: 761.178 0.032 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192153,9 +192463,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 190.3 +80: Time: 0.004 0.002 188.5 80: (ns/day) (hour/ns) -80: Performance: 949.098 0.025 +80: Performance: 754.051 0.032 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: @@ -192215,10 +192525,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 5 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 190.1 +80: Time: 0.004 0.002 190.8 80: (ns/day) (hour/ns) -80: Performance: 977.794 0.025 +80: Performance: 774.771 0.031 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: @@ -192278,13 +192591,16 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 6 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 190.1 +80: Time: 0.004 0.002 190.9 80: (ns/day) (hour/ns) -80: Performance: 973.314 0.025 +80: Performance: 762.638 0.031 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (205 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (43 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -192328,13 +192644,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 190.7 +80: Time: 0.004 0.002 192.0 80: (ns/day) (hour/ns) -80: Performance: 936.759 0.026 +80: Performance: 677.584 0.035 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192377,10 +192690,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 8 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 190.8 +80: Time: 0.003 0.001 190.4 80: (ns/day) (hour/ns) -80: Performance: 753.313 0.032 +80: Performance: 1045.497 0.023 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192425,13 +192741,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, +80: NOTE: 8 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 188.5 +80: Time: 0.003 0.001 189.9 80: (ns/day) (hour/ns) -80: Performance: 1144.029 0.021 +80: Performance: 1030.113 0.023 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192477,10 +192793,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 7 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 189.1 +80: Time: 0.003 0.001 189.9 80: (ns/day) (hour/ns) -80: Performance: 1071.221 0.022 +80: Performance: 1057.431 0.023 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: @@ -192526,10 +192845,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 8 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 189.3 +80: Time: 0.003 0.001 189.9 80: (ns/day) (hour/ns) -80: Performance: 1083.753 0.022 +80: Performance: 994.607 0.024 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: @@ -192575,19 +192897,22 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 8 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 189.0 +80: Time: 0.003 0.001 190.0 80: (ns/day) (hour/ns) -80: Performance: 1083.372 0.022 +80: Performance: 1003.354 0.024 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (479 ms) -80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (7534 ms total) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (40 ms) +80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (9162 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 25 tests from 1 test suite ran. (7542 ms total) +80: [==========] 25 tests from 1 test suite ran. (9170 ms total) 80: [ PASSED ] 25 tests. -80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 7.56 sec +80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 9.18 sec test 81 Start 81: MdrunCoordinationConstraintsTests1Rank @@ -192651,9 +192976,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.2 +81: Time: 0.001 0.001 96.3 81: (ns/day) (hour/ns) -81: Performance: 1725.657 0.014 +81: Performance: 1596.009 0.015 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192707,9 +193032,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.6 +81: Time: 0.001 0.001 95.7 81: (ns/day) (hour/ns) -81: Performance: 2072.878 0.012 +81: Performance: 2045.350 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192773,9 +193098,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.9 +81: Time: 0.001 0.001 95.3 81: (ns/day) (hour/ns) -81: Performance: 2258.282 0.011 +81: Performance: 2412.135 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192840,9 +193165,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.4 +81: Time: 0.001 0.001 95.2 81: (ns/day) (hour/ns) -81: Performance: 2285.087 0.011 +81: Performance: 2354.967 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: @@ -192907,9 +193232,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.2 +81: Time: 0.001 0.001 95.0 81: (ns/day) (hour/ns) -81: Performance: 2230.483 0.011 +81: Performance: 2347.787 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: @@ -192974,12 +193299,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.3 +81: Time: 0.001 0.001 95.0 81: (ns/day) (hour/ns) -81: Performance: 2195.507 0.011 +81: Performance: 2248.392 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1522 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1485 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -193034,9 +193359,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 83.0 +81: Time: 0.001 0.001 95.9 81: (ns/day) (hour/ns) -81: Performance: 1442.424 0.017 +81: Performance: 1631.081 0.015 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193090,9 +193415,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.2 +81: Time: 0.001 0.001 95.1 81: (ns/day) (hour/ns) -81: Performance: 1835.695 0.013 +81: Performance: 1973.284 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193148,9 +193473,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 94.3 81: (ns/day) (hour/ns) -81: Performance: 2268.260 0.011 +81: Performance: 2344.214 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193207,9 +193532,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.0 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2156.316 0.011 +81: Performance: 2218.435 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: @@ -193266,9 +193591,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.8 +81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2111.238 0.011 +81: Performance: 2088.337 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: @@ -193325,12 +193650,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2154.807 0.011 +81: Performance: 2148.045 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1496 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1471 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -193387,7 +193712,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 96.0 81: (ns/day) (hour/ns) -81: Performance: 1526.033 0.016 +81: Performance: 1673.165 0.014 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193441,9 +193766,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.1 +81: Time: 0.001 0.001 95.5 81: (ns/day) (hour/ns) -81: Performance: 1998.246 0.012 +81: Performance: 1978.354 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193499,9 +193824,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2254.151 0.011 +81: Performance: 2284.239 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193558,9 +193883,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 95.0 81: (ns/day) (hour/ns) -81: Performance: 2197.857 0.011 +81: Performance: 2133.908 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: @@ -193617,9 +193942,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.5 +81: Time: 0.001 0.001 94.3 81: (ns/day) (hour/ns) -81: Performance: 2177.658 0.011 +81: Performance: 2083.393 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: @@ -193675,16 +194000,13 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 19 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.8 +81: Time: 0.001 0.001 92.7 81: (ns/day) (hour/ns) -81: Performance: 1698.537 0.014 +81: Performance: 2061.778 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1566 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1465 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -193735,9 +194057,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.3 +81: Time: 0.001 0.001 96.4 81: (ns/day) (hour/ns) -81: Performance: 1800.290 0.013 +81: Performance: 1675.440 0.014 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193787,9 +194109,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.5 +81: Time: 0.001 0.001 95.2 81: (ns/day) (hour/ns) -81: Performance: 1762.184 0.014 +81: Performance: 1987.930 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193849,9 +194171,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.8 +81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2301.305 0.010 +81: Performance: 2257.455 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193914,7 +194236,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2195.507 0.011 +81: Performance: 2197.857 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: @@ -193977,7 +194299,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2259.939 0.011 +81: Performance: 2148.045 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: @@ -194038,12 +194360,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 95.0 81: (ns/day) (hour/ns) -81: Performance: 2248.392 0.011 +81: Performance: 2252.502 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1473 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1469 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -194094,9 +194416,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.2 +81: Time: 0.001 0.001 95.9 81: (ns/day) (hour/ns) -81: Performance: 1739.298 0.014 +81: Performance: 1631.945 0.015 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194146,9 +194468,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.6 +81: Time: 0.001 0.001 95.3 81: (ns/day) (hour/ns) -81: Performance: 2025.845 0.012 +81: Performance: 1951.408 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194200,9 +194522,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.0 +81: Time: 0.001 0.001 94.5 81: (ns/day) (hour/ns) -81: Performance: 2352.269 0.010 +81: Performance: 2277.484 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194255,9 +194577,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.0 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2233.718 0.011 +81: Performance: 2117.043 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: @@ -194310,9 +194632,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.9 +81: Time: 0.001 0.001 95.1 81: (ns/day) (hour/ns) -81: Performance: 2132.431 0.011 +81: Performance: 2106.186 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: @@ -194365,12 +194687,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.4 +81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 1759.164 0.014 +81: Performance: 2125.809 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1506 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1474 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -194423,7 +194745,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.9 81: (ns/day) (hour/ns) -81: Performance: 1746.695 0.014 +81: Performance: 1654.295 0.015 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194473,9 +194795,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.5 +81: Time: 0.001 0.001 95.3 81: (ns/day) (hour/ns) -81: Performance: 1381.609 0.017 +81: Performance: 1942.180 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194527,9 +194849,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.5 +81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2369.459 0.010 +81: Performance: 2323.875 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194582,9 +194904,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.8 +81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2211.268 0.011 +81: Performance: 2166.172 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: @@ -194637,9 +194959,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.8 +81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2142.815 0.011 +81: Performance: 2121.417 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: @@ -194692,12 +195014,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.5 +81: Time: 0.001 0.001 94.6 81: (ns/day) (hour/ns) -81: Performance: 2029.181 0.012 +81: Performance: 2161.612 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1467 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1484 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -194748,9 +195070,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.5 +81: Time: 0.001 0.001 96.8 81: (ns/day) (hour/ns) -81: Performance: 1591.473 0.015 +81: Performance: 1622.917 0.015 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194800,9 +195122,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.4 +81: Time: 0.001 0.001 96.2 81: (ns/day) (hour/ns) -81: Performance: 1888.594 0.013 +81: Performance: 1777.949 0.013 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194862,9 +195184,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.8 +81: Time: 0.001 0.001 95.7 81: (ns/day) (hour/ns) -81: Performance: 2128.012 0.011 +81: Performance: 2064.542 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194925,9 +195247,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.6 +81: Time: 0.001 0.001 95.7 81: (ns/day) (hour/ns) -81: Performance: 2056.960 0.012 +81: Performance: 1945.860 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: @@ -194988,9 +195310,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.0 +81: Time: 0.001 0.001 95.7 81: (ns/day) (hour/ns) -81: Performance: 2037.907 0.012 +81: Performance: 2079.876 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: @@ -195053,10 +195375,10 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.8 81: (ns/day) (hour/ns) -81: Performance: 2101.874 0.011 +81: Performance: 1975.182 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1493 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1464 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -195107,9 +195429,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.7 +81: Time: 0.001 0.001 96.5 81: (ns/day) (hour/ns) -81: Performance: 1552.178 0.015 +81: Performance: 1617.378 0.015 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195161,7 +195483,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 96.1 81: (ns/day) (hour/ns) -81: Performance: 1937.903 0.012 +81: Performance: 1739.298 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195213,9 +195535,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.7 +81: Time: 0.001 0.001 96.1 81: (ns/day) (hour/ns) -81: Performance: 2114.862 0.011 +81: Performance: 2130.956 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195268,9 +195590,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.8 +81: Time: 0.001 0.001 95.9 81: (ns/day) (hour/ns) -81: Performance: 1909.669 0.013 +81: Performance: 2024.513 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: @@ -195323,9 +195645,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.0 +81: Time: 0.001 0.001 95.7 81: (ns/day) (hour/ns) -81: Performance: 2041.284 0.012 +81: Performance: 1995.011 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: @@ -195378,12 +195700,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.8 +81: Time: 0.001 0.001 96.0 81: (ns/day) (hour/ns) -81: Performance: 2052.163 0.012 +81: Performance: 1848.918 0.013 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1540 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1464 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -195434,9 +195756,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.8 +81: Time: 0.001 0.001 96.7 81: (ns/day) (hour/ns) -81: Performance: 1528.304 0.016 +81: Performance: 1414.927 0.017 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195488,7 +195810,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 96.2 81: (ns/day) (hour/ns) -81: Performance: 1878.230 0.013 +81: Performance: 1766.732 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195540,9 +195862,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.7 +81: Time: 0.001 0.001 95.8 81: (ns/day) (hour/ns) -81: Performance: 2110.515 0.011 +81: Performance: 2150.294 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195595,9 +195917,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.7 +81: Time: 0.001 0.001 95.9 81: (ns/day) (hour/ns) -81: Performance: 2079.876 0.012 +81: Performance: 2002.143 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: @@ -195652,7 +195974,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.8 81: (ns/day) (hour/ns) -81: Performance: 2015.242 0.012 +81: Performance: 1975.816 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: @@ -195705,12 +196027,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.0 +81: Time: 0.001 0.001 95.8 81: (ns/day) (hour/ns) -81: Performance: 2068.007 0.012 +81: Performance: 1991.786 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1447 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1461 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -195765,9 +196087,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.002 98.1 +81: Time: 0.001 0.001 97.5 81: (ns/day) (hour/ns) -81: Performance: 914.577 0.026 +81: Performance: 1251.390 0.019 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195821,9 +196143,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.4 +81: Time: 0.001 0.001 96.8 81: (ns/day) (hour/ns) -81: Performance: 1251.136 0.019 +81: Performance: 1538.226 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195887,9 +196209,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.9 +81: Time: 0.001 0.001 96.6 81: (ns/day) (hour/ns) -81: Performance: 1652.077 0.015 +81: Performance: 1657.410 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195954,9 +196276,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.3 +81: Time: 0.001 0.001 96.9 81: (ns/day) (hour/ns) -81: Performance: 1635.411 0.015 +81: Performance: 1625.058 0.015 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: @@ -196021,9 +196343,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.3 +81: Time: 0.001 0.001 97.2 81: (ns/day) (hour/ns) -81: Performance: 1560.434 0.015 +81: Performance: 1591.885 0.015 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: @@ -196088,12 +196410,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.3 +81: Time: 0.001 0.001 97.0 81: (ns/day) (hour/ns) -81: Performance: 1590.241 0.015 +81: Performance: 1645.897 0.015 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1471 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1518 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -196148,9 +196470,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.8 +81: Time: 0.002 0.002 98.2 81: (ns/day) (hour/ns) -81: Performance: 1263.971 0.019 +81: Performance: 748.917 0.032 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196204,9 +196526,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.9 +81: Time: 0.001 0.001 97.2 81: (ns/day) (hour/ns) -81: Performance: 1053.813 0.023 +81: Performance: 1473.826 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196262,9 +196584,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.1 +81: Time: 0.001 0.001 96.5 81: (ns/day) (hour/ns) -81: Performance: 1563.602 0.015 +81: Performance: 1569.178 0.015 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196323,7 +196645,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 97.1 81: (ns/day) (hour/ns) -81: Performance: 1461.588 0.016 +81: Performance: 1489.145 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: @@ -196380,9 +196702,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.2 +81: Time: 0.001 0.001 96.9 81: (ns/day) (hour/ns) -81: Performance: 1500.023 0.016 +81: Performance: 1545.170 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: @@ -196439,12 +196761,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.4 +81: Time: 0.001 0.001 97.0 81: (ns/day) (hour/ns) -81: Performance: 1454.686 0.016 +81: Performance: 1518.135 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1685 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1874 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -196495,9 +196817,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.3 +81: Time: 0.001 0.001 97.0 81: (ns/day) (hour/ns) -81: Performance: 1199.026 0.020 +81: Performance: 1340.425 0.018 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196547,9 +196869,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.4 +81: Time: 0.001 0.001 96.3 81: (ns/day) (hour/ns) -81: Performance: 1082.705 0.022 +81: Performance: 1515.521 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196609,9 +196931,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.7 +81: Time: 0.001 0.001 96.0 81: (ns/day) (hour/ns) -81: Performance: 1660.090 0.014 +81: Performance: 1697.133 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196672,9 +196994,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.4 +81: Time: 0.001 0.001 96.5 81: (ns/day) (hour/ns) -81: Performance: 1554.136 0.015 +81: Performance: 1516.267 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: @@ -196735,9 +197057,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.7 +81: Time: 0.001 0.001 96.0 81: (ns/day) (hour/ns) -81: Performance: 1367.501 0.018 +81: Performance: 1619.930 0.015 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: @@ -196798,12 +197120,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.5 +81: Time: 0.001 0.001 96.2 81: (ns/day) (hour/ns) -81: Performance: 1532.867 0.016 +81: Performance: 1475.945 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1603 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1702 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -196854,9 +197176,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.004 0.004 98.9 +81: Time: 0.001 0.001 96.3 81: (ns/day) (hour/ns) -81: Performance: 370.495 0.065 +81: Performance: 1224.527 0.020 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196906,9 +197228,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.5 +81: Time: 0.001 0.001 96.6 81: (ns/day) (hour/ns) -81: Performance: 1414.927 0.017 +81: Performance: 1399.817 0.017 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196960,9 +197282,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.4 +81: Time: 0.002 0.002 97.3 81: (ns/day) (hour/ns) -81: Performance: 1566.784 0.015 +81: Performance: 847.866 0.028 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197015,9 +197337,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.5 +81: Time: 0.001 0.001 95.9 81: (ns/day) (hour/ns) -81: Performance: 1529.822 0.016 +81: Performance: 1432.030 0.017 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: @@ -197070,9 +197392,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.7 +81: Time: 0.001 0.001 96.4 81: (ns/day) (hour/ns) -81: Performance: 1571.981 0.015 +81: Performance: 1459.856 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: @@ -197125,18 +197447,18 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.7 +81: Time: 0.001 0.001 96.3 81: (ns/day) (hour/ns) -81: Performance: 1596.422 0.015 +81: Performance: 1497.107 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1851 ms) -81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (20127 ms total) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1708 ms) +81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (20046 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 13 tests from 1 test suite ran. (20139 ms total) +81: [==========] 13 tests from 1 test suite ran. (20054 ms total) 81: [ PASSED ] 13 tests. -81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 20.17 sec +81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 20.07 sec test 82 Start 82: MdrunCoordinationConstraintsTests2Ranks @@ -197205,18 +197527,19 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.4%. -82: The balanceable part of the MD step is 55%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.2%. +82: Average load imbalance: 1.1%. +82: The balanceable part of the MD step is 1%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.0%. 82: 82: -82: NOTE: 25 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options +82: NOTE: 72 % of the run time was spent in domain decomposition, +82: 0 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 192.2 +82: Time: 0.089 0.044 199.8 82: (ns/day) (hour/ns) -82: Performance: 1377.593 0.017 +82: Performance: 33.060 0.726 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197275,9 +197598,9 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.7%. -82: The balanceable part of the MD step is 50%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. +82: Average load imbalance: 1.4%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: 82: NOTE: 26 % of the run time was spent communicating energies, @@ -197286,7 +197609,7 @@ 82: Core t (s) Wall t (s) (%) 82: Time: 0.002 0.001 190.3 82: (ns/day) (hour/ns) -82: Performance: 1632.810 0.015 +82: Performance: 1617.591 0.015 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197355,22 +197678,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.0%. -82: The balanceable part of the MD step is 37%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.0%. -82: +82: Average load imbalance: 2.2%. +82: The balanceable part of the MD step is 38%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: -82: NOTE: 22 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 25 % of the run time was spent communicating energies, +82: NOTE: 27 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.164 0.604 192.7 +82: Time: 0.001 0.001 189.3 82: (ns/day) (hour/ns) -82: Performance: 2.432 9.869 +82: Performance: 1858.960 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197440,18 +197759,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.8%. +82: Average load imbalance: 2.4%. 82: The balanceable part of the MD step is 38%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: -82: NOTE: 27 % of the run time was spent communicating energies, +82: NOTE: 28 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 189.0 +82: Time: 0.001 0.001 188.8 82: (ns/day) (hour/ns) -82: Performance: 1908.486 0.013 +82: Performance: 1902.886 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -197521,8 +197840,8 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.1%. -82: The balanceable part of the MD step is 39%, load imbalance is computed from this. +82: Average load imbalance: 3.0%. +82: The balanceable part of the MD step is 38%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 1.2%. 82: 82: @@ -197530,9 +197849,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 189.3 +82: Time: 0.001 0.001 188.5 82: (ns/day) (hour/ns) -82: Performance: 1890.333 0.013 +82: Performance: 1871.952 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -197602,21 +197921,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. +82: Average load imbalance: 2.5%. 82: The balanceable part of the MD step is 38%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: 82: NOTE: 28 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 190.1 +82: Time: 0.001 0.001 188.9 82: (ns/day) (hour/ns) -82: Performance: 1886.281 0.013 +82: Performance: 1876.799 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (4048 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3252 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -197676,18 +197995,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.7%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. +82: Average load imbalance: 3.0%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.4%. 82: 82: -82: NOTE: 24 % of the run time was spent communicating energies, +82: NOTE: 20 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.5 +82: Time: 0.003 0.001 193.4 82: (ns/day) (hour/ns) -82: Performance: 1371.001 0.018 +82: Performance: 1012.090 0.024 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197745,19 +198064,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.5%. -82: The balanceable part of the MD step is 50%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 13.0%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 6.0%. 82: +82: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 25 % of the run time was spent communicating energies, +82: NOTE: 24 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.9 +82: Time: 0.003 0.001 193.6 82: (ns/day) (hour/ns) -82: Performance: 1655.184 0.014 +82: Performance: 999.042 0.024 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197817,23 +198141,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.0%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. -82: +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 12.2%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 5.4%. 82: -82: NOTE: 15 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) +82: NOTE: 5.4 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 40 % of the run time was spent communicating energies, +82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.884 0.966 195.0 +82: Time: 0.002 0.001 190.8 82: (ns/day) (hour/ns) -82: Performance: 1.521 15.784 +82: Performance: 1382.849 0.017 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197894,23 +198219,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. -82: +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 14.7%. +82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 6.4%. 82: -82: NOTE: 14 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) +82: NOTE: 6.4 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 37 % of the run time was spent communicating energies, +82: NOTE: 26 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.848 0.948 194.9 +82: Time: 0.002 0.001 191.8 82: (ns/day) (hour/ns) -82: Performance: 1.549 15.489 +82: Performance: 1139.374 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: @@ -197971,19 +198297,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.0%. -82: The balanceable part of the MD step is 44%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.7%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 11.4%. +82: The balanceable part of the MD step is 32%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 3.7%. 82: 82: -82: NOTE: 30 % of the run time was spent communicating energies, +82: NOTE: 19 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.3 +82: Time: 0.003 0.002 194.1 82: (ns/day) (hour/ns) -82: Performance: 1778.462 0.013 +82: Performance: 855.282 0.028 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: @@ -198044,22 +198370,27 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.2%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 15.2%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 6.6%. 82: +82: NOTE: 6.6 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 31 % of the run time was spent communicating energies, +82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.2 +82: Time: 0.002 0.001 191.7 82: (ns/day) (hour/ns) -82: Performance: 1831.330 0.013 +82: Performance: 1189.533 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (6481 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1707 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -198118,19 +198449,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.5%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.3%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 9.3%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.7%. 82: 82: -82: NOTE: 24 % of the run time was spent communicating energies, +82: NOTE: 22 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.2 +82: Time: 0.003 0.001 190.5 82: (ns/day) (hour/ns) -82: Performance: 1355.019 0.018 +82: Performance: 1021.065 0.024 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198188,19 +198519,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.4%. -82: The balanceable part of the MD step is 50%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 12.2%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 5.6%. 82: +82: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 25 % of the run time was spent communicating energies, +82: NOTE: 24 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.6 +82: Time: 0.003 0.001 192.4 82: (ns/day) (hour/ns) -82: Performance: 1601.610 0.015 +82: Performance: 1130.177 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198260,19 +198596,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 13.2%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 6.0%. 82: +82: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 27 % of the run time was spent communicating energies, +82: NOTE: 24 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.0 +82: Time: 0.003 0.001 192.6 82: (ns/day) (hour/ns) -82: Performance: 1803.717 0.013 +82: Performance: 1125.634 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198333,23 +198674,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.7%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.3%. -82: +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 14.5%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 6.4%. 82: -82: NOTE: 14 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) +82: NOTE: 6.4 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 37 % of the run time was spent communicating energies, +82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.708 0.886 192.8 +82: Time: 0.002 0.001 191.7 82: (ns/day) (hour/ns) -82: Performance: 1.658 14.476 +82: Performance: 1216.787 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: @@ -198410,19 +198752,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.0%. -82: The balanceable part of the MD step is 41%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 14.9%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 6.6%. 82: +82: NOTE: 6.6 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 31 % of the run time was spent communicating energies, +82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.0 +82: Time: 0.002 0.001 191.6 82: (ns/day) (hour/ns) -82: Performance: 1670.896 0.014 +82: Performance: 1215.227 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: @@ -198483,22 +198830,27 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.5%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 14.7%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 6.6%. 82: +82: NOTE: 6.6 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 30 % of the run time was spent communicating energies, +82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.4 +82: Time: 0.002 0.001 191.7 82: (ns/day) (hour/ns) -82: Performance: 1777.180 0.014 +82: Performance: 1219.678 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (4917 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1724 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -198551,10 +198903,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 9 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.0 +82: Time: 0.003 0.001 193.3 82: (ns/day) (hour/ns) -82: Performance: 1427.716 0.017 +82: Performance: 995.330 0.024 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198606,13 +198961,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 35 % of the run time was spent communicating energies, +82: NOTE: 8 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 2.020 1.042 193.9 +82: Time: 0.002 0.001 192.2 82: (ns/day) (hour/ns) -82: Performance: 1.410 17.024 +82: Performance: 1214.748 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198674,10 +199029,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.3 +82: Time: 0.002 0.001 191.5 82: (ns/day) (hour/ns) -82: Performance: 1909.669 0.013 +82: Performance: 1275.617 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198740,10 +199098,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.9 +82: Time: 0.002 0.001 191.3 82: (ns/day) (hour/ns) -82: Performance: 1833.237 0.013 +82: Performance: 1296.148 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: @@ -198807,9 +199168,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.2 +82: Time: 0.003 0.002 189.0 82: (ns/day) (hour/ns) -82: Performance: 1804.245 0.013 +82: Performance: 826.315 0.029 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: @@ -198873,12 +199234,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.4 +82: Time: 0.002 0.001 190.9 82: (ns/day) (hour/ns) -82: Performance: 1776.667 0.014 +82: Performance: 1419.655 0.017 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (4442 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1727 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -198931,17 +199292,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 23 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: -82: NOTE: 22 % of the run time was spent communicating energies, +82: NOTE: 7 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.942 0.471 200.0 +82: Time: 0.003 0.001 192.9 82: (ns/day) (hour/ns) -82: Performance: 3.118 7.696 +82: Performance: 1009.106 0.024 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198993,10 +199350,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.7 +82: Time: 0.002 0.001 192.5 82: (ns/day) (hour/ns) -82: Performance: 1587.373 0.015 +82: Performance: 1207.604 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199050,13 +199410,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 6 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.7 +82: Time: 0.002 0.001 188.6 82: (ns/day) (hour/ns) -82: Performance: 1617.378 0.015 +82: Performance: 1750.915 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199112,9 +199469,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 187.0 +82: Time: 0.002 0.001 188.3 82: (ns/day) (hour/ns) -82: Performance: 1696.900 0.014 +82: Performance: 1804.773 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: @@ -199170,9 +199527,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.3 +82: Time: 0.002 0.001 188.5 82: (ns/day) (hour/ns) -82: Performance: 1708.192 0.014 +82: Performance: 1774.109 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: @@ -199228,12 +199585,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.0 +82: Time: 0.002 0.001 188.8 82: (ns/day) (hour/ns) -82: Performance: 1764.455 0.014 +82: Performance: 1809.013 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3271 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2350 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -199287,9 +199644,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.2 +82: Time: 0.002 0.001 191.1 82: (ns/day) (hour/ns) -82: Performance: 1307.565 0.018 +82: Performance: 1304.381 0.018 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199342,9 +199699,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.4 +82: Time: 0.002 0.001 189.8 82: (ns/day) (hour/ns) -82: Performance: 1649.644 0.015 +82: Performance: 1618.228 0.015 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199398,10 +199755,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.7 +82: Time: 0.002 0.001 190.0 82: (ns/day) (hour/ns) -82: Performance: 1830.242 0.013 +82: Performance: 1530.772 0.016 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199456,10 +199816,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.2 +82: Time: 0.002 0.001 191.6 82: (ns/day) (hour/ns) -82: Performance: 1690.613 0.014 +82: Performance: 1156.810 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: @@ -199514,10 +199877,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.4 +82: Time: 0.002 0.001 192.1 82: (ns/day) (hour/ns) -82: Performance: 1748.182 0.014 +82: Performance: 1174.341 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: @@ -199572,13 +199938,16 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.7 +82: Time: 0.002 0.001 189.8 82: (ns/day) (hour/ns) -82: Performance: 1732.207 0.014 +82: Performance: 1496.198 0.016 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2151 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1657 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -199631,10 +200000,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 192.9 +82: Time: 0.003 0.001 194.4 82: (ns/day) (hour/ns) -82: Performance: 1372.681 0.017 +82: Performance: 994.045 0.024 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199686,10 +200058,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.4 +82: Time: 0.003 0.001 193.8 82: (ns/day) (hour/ns) -82: Performance: 1592.914 0.015 +82: Performance: 1112.021 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199752,9 +200127,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.2 +82: Time: 0.002 0.001 193.3 82: (ns/day) (hour/ns) -82: Performance: 1793.216 0.013 +82: Performance: 1234.588 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199818,9 +200193,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 193.8 +82: Time: 0.002 0.001 193.1 82: (ns/day) (hour/ns) -82: Performance: 1176.584 0.020 +82: Performance: 1203.711 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: @@ -199884,9 +200259,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.3 +82: Time: 0.002 0.001 192.3 82: (ns/day) (hour/ns) -82: Performance: 1779.490 0.013 +82: Performance: 1203.358 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: @@ -199950,12 +200325,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.0 +82: Time: 0.002 0.001 192.4 82: (ns/day) (hour/ns) -82: Performance: 1852.253 0.013 +82: Performance: 1205.006 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2259 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1629 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -200008,10 +200383,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 192.3 +82: Time: 0.003 0.002 193.9 82: (ns/day) (hour/ns) -82: Performance: 1340.279 0.018 +82: Performance: 941.052 0.026 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200063,10 +200441,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.0 +82: Time: 0.003 0.001 193.1 82: (ns/day) (hour/ns) -82: Performance: 1621.209 0.015 +82: Performance: 1079.291 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200120,10 +200501,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.9 +82: Time: 0.002 0.001 192.2 82: (ns/day) (hour/ns) -82: Performance: 1722.520 0.014 +82: Performance: 1153.885 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200178,10 +200562,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.0 +82: Time: 0.003 0.001 191.7 82: (ns/day) (hour/ns) -82: Performance: 1647.878 0.015 +82: Performance: 1106.727 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: @@ -200236,10 +200623,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.3 +82: Time: 0.003 0.001 193.5 82: (ns/day) (hour/ns) -82: Performance: 1691.774 0.014 +82: Performance: 1080.522 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: @@ -200295,12 +200685,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.6 +82: Time: 0.004 0.002 190.2 82: (ns/day) (hour/ns) -82: Performance: 1646.337 0.015 +82: Performance: 720.285 0.033 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2217 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1645 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -200353,10 +200743,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 192.1 +82: Time: 0.003 0.002 193.9 82: (ns/day) (hour/ns) -82: Performance: 1351.897 0.018 +82: Performance: 962.818 0.025 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200408,10 +200801,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.5 +82: Time: 0.003 0.001 193.4 82: (ns/day) (hour/ns) -82: Performance: 1589.831 0.015 +82: Performance: 1083.658 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200465,10 +200861,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.9 +82: Time: 0.002 0.001 192.4 82: (ns/day) (hour/ns) -82: Performance: 1624.629 0.015 +82: Performance: 1365.380 0.018 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200523,10 +200922,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.8 +82: Time: 0.002 0.001 192.0 82: (ns/day) (hour/ns) -82: Performance: 1660.761 0.014 +82: Performance: 1323.436 0.018 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: @@ -200581,10 +200983,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.3 +82: Time: 0.003 0.001 193.3 82: (ns/day) (hour/ns) -82: Performance: 1679.551 0.014 +82: Performance: 1056.343 0.023 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: @@ -200639,13 +201044,16 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.0 +82: Time: 0.003 0.001 193.2 82: (ns/day) (hour/ns) -82: Performance: 1672.484 0.014 +82: Performance: 1094.536 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2633 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1706 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -200704,16 +201112,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.8%. -82: The balanceable part of the MD step is 62%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 7.8%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.3%. +82: 82: +82: NOTE: 10 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 192.1 +82: Time: 0.004 0.002 193.2 82: (ns/day) (hour/ns) -82: Performance: 951.664 0.025 +82: Performance: 734.935 0.033 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200771,20 +201182,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.4%. -82: The balanceable part of the MD step is 9%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.3%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 10.9%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 5.7%. 82: +82: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 2 % of the run time was spent in domain decomposition, -82: 22 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) +82: NOTE: 10 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.006 197.4 +82: Time: 0.003 0.002 192.0 82: (ns/day) (hour/ns) -82: Performance: 244.755 0.098 +82: Performance: 834.091 0.029 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200852,16 +201267,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 50%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 15.0%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 7.2%. 82: +82: NOTE: 7.2 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. +82: +82: NOTE: 5 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.4 +82: Time: 0.003 0.002 190.3 82: (ns/day) (hour/ns) -82: Performance: 1272.850 0.019 +82: Performance: 897.457 0.027 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200930,16 +201353,21 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 15.6%. 82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Part of the total run time spent waiting due to load imbalance: 7.2%. 82: +82: NOTE: 7.2 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.126 0.063 199.8 +82: Time: 0.003 0.002 191.1 82: (ns/day) (hour/ns) -82: Performance: 23.382 1.026 +82: Performance: 901.067 0.027 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: @@ -201008,16 +201436,21 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 16.1%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 7.3%. 82: +82: NOTE: 7.3 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.4 +82: Time: 0.003 0.002 190.7 82: (ns/day) (hour/ns) -82: Performance: 1224.892 0.020 +82: Performance: 843.051 0.028 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: @@ -201086,26 +201519,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.0%. -82: The balanceable part of the MD step is 38%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.0%. -82: -82: -82: NOTE: 12 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 15.3%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 7.0%. 82: -82: NOTE: 20 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options +82: NOTE: 7.0 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.720 0.876 196.4 +82: Time: 0.003 0.002 191.3 82: (ns/day) (hour/ns) -82: Performance: 1.677 14.311 +82: Performance: 883.873 0.027 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (4624 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1669 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -201164,19 +201595,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.7%. -82: The balanceable part of the MD step is 59%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 4.7%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.6%. 82: 82: -82: NOTE: 5 % of the run time was spent communicating energies, +82: NOTE: 7 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 191.7 +82: Time: 0.004 0.002 192.8 82: (ns/day) (hour/ns) -82: Performance: 877.140 0.027 +82: Performance: 785.740 0.031 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201234,19 +201665,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.0%. -82: The balanceable part of the MD step is 59%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 8.8%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.2%. 82: 82: -82: NOTE: 6 % of the run time was spent communicating energies, +82: NOTE: 9 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 190.8 +82: Time: 0.004 0.002 193.5 82: (ns/day) (hour/ns) -82: Performance: 1068.157 0.022 +82: Performance: 746.241 0.032 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201306,19 +201737,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.9%. -82: The balanceable part of the MD step is 55%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 11.7%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 6.0%. 82: +82: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 29 % of the run time was spent communicating energies, +82: NOTE: 10 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.318 0.659 200.0 +82: Time: 0.003 0.002 191.5 82: (ns/day) (hour/ns) -82: Performance: 2.229 10.767 +82: Performance: 815.811 0.029 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201379,16 +201815,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.7%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 11.1%. 82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Part of the total run time spent waiting due to load imbalance: 5.6%. +82: +82: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: +82: NOTE: 9 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 189.9 +82: Time: 0.003 0.002 191.6 82: (ns/day) (hour/ns) -82: Performance: 1076.650 0.022 +82: Performance: 852.677 0.028 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: @@ -201449,16 +201893,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.4%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 11.5%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 5.8%. +82: +82: NOTE: 5.8 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: +82: NOTE: 9 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 188.9 +82: Time: 0.004 0.002 192.0 82: (ns/day) (hour/ns) -82: Performance: 1076.650 0.022 +82: Performance: 802.631 0.030 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: @@ -201519,19 +201971,27 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.7%. -82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 11.5%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 5.8%. 82: +82: NOTE: 5.8 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. +82: +82: NOTE: 9 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 190.1 +82: Time: 0.003 0.002 192.1 82: (ns/day) (hour/ns) -82: Performance: 1113.025 0.022 +82: Performance: 808.689 0.030 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (3435 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1678 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -201584,10 +202044,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 189.5 +82: Time: 0.004 0.002 192.4 82: (ns/day) (hour/ns) -82: Performance: 963.647 0.025 +82: Performance: 733.710 0.033 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201639,10 +202102,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 9 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 188.9 +82: Time: 0.004 0.002 191.0 82: (ns/day) (hour/ns) -82: Performance: 1074.116 0.022 +82: Performance: 779.033 0.031 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201705,9 +202171,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 187.3 +82: Time: 0.003 0.001 187.9 82: (ns/day) (hour/ns) -82: Performance: 1286.405 0.019 +82: Performance: 1091.723 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201770,10 +202236,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 5 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.2 +82: Time: 0.003 0.002 190.4 82: (ns/day) (hour/ns) -82: Performance: 1172.665 0.020 +82: Performance: 859.338 0.028 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: @@ -201836,13 +202305,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 29 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 2.704 1.368 197.7 +82: Time: 0.003 0.002 188.5 82: (ns/day) (hour/ns) -82: Performance: 1.074 22.351 +82: Performance: 867.873 0.028 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: @@ -201906,12 +202372,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 187.5 +82: Time: 0.003 0.001 188.1 82: (ns/day) (hour/ns) -82: Performance: 1176.135 0.020 +82: Performance: 1034.785 0.023 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (3547 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1667 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -201964,10 +202430,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 190.3 +82: Time: 0.004 0.002 192.1 82: (ns/day) (hour/ns) -82: Performance: 865.799 0.028 +82: Performance: 674.542 0.036 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202019,10 +202488,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.755 0.377 200.0 +82: Time: 0.003 0.002 190.2 82: (ns/day) (hour/ns) -82: Performance: 3.892 6.167 +82: Performance: 832.850 0.029 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202076,13 +202548,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 39 % of the run time was spent communicating energies, +82: NOTE: 7 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 3.624 1.836 197.4 +82: Time: 0.004 0.002 192.0 82: (ns/day) (hour/ns) -82: Performance: 0.800 29.998 +82: Performance: 724.264 0.033 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202138,9 +202610,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 188.0 +82: Time: 0.003 0.001 188.1 82: (ns/day) (hour/ns) -82: Performance: 1043.373 0.023 +82: Performance: 1052.643 0.023 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: @@ -202195,10 +202667,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 188.4 +82: Time: 0.004 0.002 190.2 82: (ns/day) (hour/ns) -82: Performance: 1052.913 0.023 +82: Performance: 792.461 0.030 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: @@ -202253,19 +202728,22 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.3 +82: Time: 0.003 0.002 191.2 82: (ns/day) (hour/ns) -82: Performance: 1132.670 0.021 +82: Performance: 809.699 0.030 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (5563 ms) -82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (49595 ms total) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1662 ms) +82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (24079 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 13 tests from 1 test suite ran. (49620 ms total) +82: [==========] 13 tests from 1 test suite ran. (24089 ms total) 82: [ PASSED ] 13 tests. -82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 49.64 sec +82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 24.11 sec test 83 Start 83: MdrunFEPTests @@ -202319,7 +202797,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1098973825 +83: Setting the LD random seed to -50725981 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -202358,13 +202836,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.950 0.475 200.0 +83: Time: 0.112 0.056 199.8 83: (ns/day) (hour/ns) -83: Performance: 3.818 6.287 +83: Performance: 32.395 0.741 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 83: -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (600 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (137 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -202409,7 +202887,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1075886081 +83: Setting the LD random seed to 2145904060 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -202448,12 +202926,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.968 0.484 200.0 +83: Time: 0.129 0.064 199.8 83: (ns/day) (hour/ns) -83: Performance: 3.746 6.406 +83: Performance: 28.213 0.851 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (626 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (141 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -202506,7 +202984,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 1035975929 +83: Setting the LD random seed to -340558914 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -202545,12 +203023,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.711 0.356 200.0 +83: Time: 0.083 0.042 199.8 83: (ns/day) (hour/ns) -83: Performance: 5.102 4.704 +83: Performance: 43.426 0.553 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (461 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (117 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -202589,7 +203067,7 @@ 83: neutralize your system with counter ions, possibly in combination with a 83: physiological salt concentration. 83: -83: Setting the LD random seed to -101256201 +83: Setting the LD random seed to -84131 83: 83: Generated 171 of the 171 non-bonded parameter combinations 83: @@ -202672,12 +203150,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.734 0.367 200.0 +83: Time: 0.104 0.052 199.8 83: (ns/day) (hour/ns) -83: Performance: 4.946 4.853 +83: Performance: 34.866 0.688 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (399 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (69 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -202730,7 +203208,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1089630 +83: Setting the LD random seed to -100864009 83: 83: Generated 190 of the 190 non-bonded parameter combinations 83: @@ -202778,12 +203256,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.718 0.359 200.0 +83: Time: 0.102 0.051 199.8 83: (ns/day) (hour/ns) -83: Performance: 5.053 4.750 +83: Performance: 35.597 0.674 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (390 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (68 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -202833,7 +203311,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 100 steps, 0.1 ps. -83: Setting the LD random seed to -236733193 +83: Setting the LD random seed to -117512065 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -202872,11 +203350,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 3.269 1.635 200.0 +83: Time: 0.348 0.174 199.9 83: (ns/day) (hour/ns) -83: Performance: 5.338 4.496 +83: Performance: 50.185 0.478 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (1724 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (252 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -202956,7 +203434,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 1535045100 +83: Setting the LD random seed to -2966337 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -202993,12 +203471,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 1.227 0.614 200.0 +83: Time: 0.100 0.050 199.8 83: (ns/day) (hour/ns) -83: Performance: 2.957 8.117 +83: Performance: 36.402 0.659 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (731 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (124 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -203084,7 +203562,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1160023681 +83: Setting the LD random seed to 218037467 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -203121,12 +203599,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.922 0.461 200.0 +83: Time: 0.097 0.049 199.8 83: (ns/day) (hour/ns) -83: Performance: 3.936 6.097 +83: Performance: 37.371 0.642 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (620 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (123 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -203166,7 +203644,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -673600589 +83: Setting the LD random seed to -740432967 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -203203,12 +203681,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.487 0.244 199.9 +83: Time: 0.026 0.013 199.2 83: (ns/day) (hour/ns) -83: Performance: 7.446 3.223 +83: Performance: 139.682 0.172 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (344 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (86 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -203246,12 +203724,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.480 0.240 199.9 +83: Time: 0.058 0.029 199.6 83: (ns/day) (hour/ns) -83: Performance: 7.564 3.173 +83: Performance: 62.465 0.384 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: Setting the LD random seed to -704906273 +83: Setting the LD random seed to 2096999928 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -203284,7 +203762,7 @@ 83: Estimate for the relative computational load of the PME mesh part: 0.87 83: 83: This run will generate roughly 0 Mb of data -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (366 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (103 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -203332,7 +203810,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 523009908 +83: Setting the LD random seed to 1872756363 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -203369,12 +203847,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.892 0.446 200.0 +83: Time: 0.109 0.054 199.8 83: (ns/day) (hour/ns) -83: Performance: 4.069 5.898 +83: Performance: 33.307 0.721 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (537 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (130 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -203422,7 +203900,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -738312355 +83: Setting the LD random seed to 1878718975 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -203459,18 +203937,18 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.579 0.290 200.0 +83: Time: 0.061 0.031 199.6 83: (ns/day) (hour/ns) -83: Performance: 6.265 3.831 +83: Performance: 58.990 0.407 83: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (379 ms) -83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (7187 ms total) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (103 ms) +83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1461 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 12 tests from 1 test suite ran. (7197 ms total) +83: [==========] 12 tests from 1 test suite ran. (1469 ms total) 83: [ PASSED ] 12 tests. -83/87 Test #83: MdrunFEPTests ............................. Passed 7.22 sec +83/87 Test #83: MdrunFEPTests ............................. Passed 1.48 sec test 84 Start 84: MdrunPullTests @@ -203526,12 +204004,15 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 11 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.261 0.130 199.9 +84: Time: 0.067 0.034 199.6 84: (ns/day) (hour/ns) -84: Performance: 13.909 1.726 +84: Performance: 53.884 0.445 84: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (433 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (314 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -203578,12 +204059,15 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 11 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.203 0.101 199.9 +84: Time: 0.053 0.027 199.6 84: (ns/day) (hour/ns) -84: Performance: 17.904 1.340 +84: Performance: 68.165 0.352 84: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (454 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (315 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -203633,12 +204117,15 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 11 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.196 0.098 199.9 +84: Time: 0.051 0.026 199.6 84: (ns/day) (hour/ns) -84: Performance: 18.514 1.296 +84: Performance: 70.426 0.341 84: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (411 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (302 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -203687,18 +204174,21 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 11 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.207 0.104 199.9 +84: Time: 0.048 0.024 199.2 84: (ns/day) (hour/ns) -84: Performance: 17.497 1.372 +84: Performance: 75.148 0.319 84: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (538 ms) -84: [----------] 4 tests from PullTest/PullIntegrationTest (1838 ms total) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (305 ms) +84: [----------] 4 tests from PullTest/PullIntegrationTest (1237 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 4 tests from 1 test suite ran. (1847 ms total) +84: [==========] 4 tests from 1 test suite ran. (1249 ms total) 84: [ PASSED ] 4 tests. -84/87 Test #84: MdrunPullTests ............................ Passed 1.87 sec +84/87 Test #84: MdrunPullTests ............................ Passed 1.27 sec test 85 Start 85: MdrunRotationTests @@ -203741,7 +204231,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 654161521 +85: Setting the LD random seed to 1174396899 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -203757,17 +204247,14 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 12 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.168 0.084 199.9 +85: Time: 0.005 0.003 195.5 85: (ns/day) (hour/ns) -85: Performance: 53.490 0.449 +85: Performance: 1705.046 0.014 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (94 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (11 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 85: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -203800,7 +204287,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -587206001 +85: Setting the LD random seed to -1074269185 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -203816,17 +204303,14 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 13 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.167 0.084 199.9 +85: Time: 0.002 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 53.637 0.447 +85: Performance: 3756.063 0.006 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (91 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (8 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 85: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -203859,7 +204343,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 98516734 +85: Setting the LD random seed to -34885637 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -203876,13 +204360,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.2 +85: Time: 0.003 0.002 194.1 85: (ns/day) (hour/ns) -85: Performance: 584.878 0.041 +85: Performance: 2992.088 0.008 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (16 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (7 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 85: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -203915,7 +204399,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -67636739 +85: Setting the LD random seed to -554566287 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -203932,13 +204416,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.248 0.124 199.9 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 36.178 0.663 +85: Performance: 3835.573 0.006 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (161 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (7 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 85: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -203971,7 +204455,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 519633149 +85: Setting the LD random seed to -168038921 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -203987,17 +204471,14 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 14 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.169 0.085 199.8 +85: Time: 0.002 0.001 191.9 85: (ns/day) (hour/ns) -85: Performance: 53.030 0.453 +85: Performance: 4069.136 0.006 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (92 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (7 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 85: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -204030,7 +204511,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -1074335834 +85: Setting the LD random seed to -1108383745 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -204047,13 +204528,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.002 195.1 +85: Time: 0.002 0.001 191.9 85: (ns/day) (hour/ns) -85: Performance: 1855.289 0.013 +85: Performance: 4617.537 0.005 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (8 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (7 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 85: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -204086,7 +204567,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -1481577015 +85: Setting the LD random seed to -545833321 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -204102,17 +204583,14 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 12 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.167 0.084 199.9 +85: Time: 0.002 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 53.678 0.447 +85: Performance: 4682.945 0.005 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (92 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (6 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 85: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -204145,7 +204623,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -136546578 +85: Setting the LD random seed to 2142216127 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -204161,17 +204639,14 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 12 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.170 0.085 199.9 +85: Time: 0.002 0.001 193.0 85: (ns/day) (hour/ns) -85: Performance: 52.679 0.456 +85: Performance: 4146.132 0.006 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (93 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (6 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 85: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -204204,7 +204679,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1858010843 +85: Setting the LD random seed to -269631651 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -204220,17 +204695,14 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 12 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.172 0.086 199.9 +85: Time: 0.004 0.002 194.0 85: (ns/day) (hour/ns) -85: Performance: 52.356 0.458 +85: Performance: 2040.075 0.012 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (94 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (7 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 85: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -204263,7 +204735,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 770965373 +85: Setting the LD random seed to -101199914 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -204279,17 +204751,14 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 12 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.168 0.084 199.9 +85: Time: 0.003 0.002 195.7 85: (ns/day) (hour/ns) -85: Performance: 53.443 0.449 +85: Performance: 2541.358 0.009 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (92 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (7 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 85: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -204322,7 +204791,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -4457009 +85: Setting the LD random seed to -1851493 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -204338,17 +204807,14 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 12 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.169 0.084 199.9 +85: Time: 0.004 0.002 195.8 85: (ns/day) (hour/ns) -85: Performance: 53.251 0.451 +85: Performance: 2426.496 0.010 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (93 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (6 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 85: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -204381,7 +204847,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -151003153 +85: Setting the LD random seed to 1609801033 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -204397,23 +204863,20 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 12 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.174 0.087 199.9 +85: Time: 0.004 0.002 195.9 85: (ns/day) (hour/ns) -85: Performance: 51.604 0.465 +85: Performance: 2308.486 0.010 85: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (95 ms) -85: [----------] 12 tests from RotationWorks/RotationTest (1029 ms total) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (7 ms) +85: [----------] 12 tests from RotationWorks/RotationTest (92 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 12 tests from 1 test suite ran. (1037 ms total) +85: [==========] 12 tests from 1 test suite ran. (105 ms total) 85: [ PASSED ] 12 tests. -85/87 Test #85: MdrunRotationTests ........................ Passed 1.06 sec +85/87 Test #85: MdrunRotationTests ........................ Passed 0.13 sec test 86 Start 86: MdrunSimulatorComparison @@ -204473,9 +204936,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.135 0.067 199.9 +86: Time: 0.005 0.003 197.8 86: (ns/day) (hour/ns) -86: Performance: 21.793 1.101 +86: Performance: 536.731 0.045 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -204492,15 +204955,15 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.142 0.071 199.9 +86: Time: 0.002 0.001 192.1 86: (ns/day) (hour/ns) -86: Performance: 20.736 1.157 +86: Performance: 1249.107 0.019 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 86: 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (152 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (13 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -204557,9 +205020,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.137 0.068 199.9 +86: Time: 0.003 0.001 195.3 86: (ns/day) (hour/ns) -86: Performance: 21.473 1.118 +86: Performance: 1132.670 0.021 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -204576,14 +205039,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.146 0.073 199.8 +86: Time: 0.002 0.001 191.3 86: (ns/day) (hour/ns) -86: Performance: 20.122 1.193 +86: Performance: 1198.559 0.020 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (152 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (10 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 @@ -204634,9 +205097,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.128 0.064 199.9 +86: Time: 0.002 0.001 194.1 86: (ns/day) (hour/ns) -86: Performance: 22.980 1.044 +86: Performance: 1300.252 0.018 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -204654,14 +205117,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.139 0.069 199.8 +86: Time: 0.002 0.001 191.7 86: (ns/day) (hour/ns) -86: Performance: 21.159 1.134 +86: Performance: 1424.085 0.017 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (144 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (9 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -204714,9 +205177,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.134 0.067 199.9 +86: Time: 0.002 0.001 193.9 86: (ns/day) (hour/ns) -86: Performance: 21.865 1.098 +86: Performance: 1269.964 0.019 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -204734,14 +205197,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.143 0.071 199.8 +86: Time: 0.002 0.001 191.9 86: (ns/day) (hour/ns) -86: Performance: 20.579 1.166 +86: Performance: 1400.453 0.017 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (150 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (9 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -204786,9 +205249,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.132 0.066 199.9 +86: Time: 0.002 0.001 193.3 86: (ns/day) (hour/ns) -86: Performance: 22.167 1.083 +86: Performance: 1348.346 0.018 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -204806,14 +205269,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.143 0.072 199.8 +86: Time: 0.002 0.001 191.5 86: (ns/day) (hour/ns) -86: Performance: 20.534 1.169 +86: Performance: 1640.637 0.015 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (149 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (11 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 @@ -204870,9 +205333,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.130 0.065 199.9 +86: Time: 0.002 0.001 193.8 86: (ns/day) (hour/ns) -86: Performance: 22.593 1.062 +86: Performance: 1461.935 0.016 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -204890,14 +205353,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.141 0.071 199.8 +86: Time: 0.002 0.001 190.7 86: (ns/day) (hour/ns) -86: Performance: 20.753 1.156 +86: Performance: 1679.093 0.014 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (146 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (7 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -204956,9 +205419,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.133 0.066 199.9 +86: Time: 0.002 0.001 193.6 86: (ns/day) (hour/ns) -86: Performance: 22.125 1.085 +86: Performance: 1369.934 0.018 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -204976,14 +205439,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.142 0.071 199.9 +86: Time: 0.002 0.001 191.8 86: (ns/day) (hour/ns) -86: Performance: 20.707 1.159 +86: Performance: 1671.349 0.014 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (148 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (8 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -205036,9 +205499,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.132 0.066 199.9 +86: Time: 0.002 0.001 193.8 86: (ns/day) (hour/ns) -86: Performance: 22.164 1.083 +86: Performance: 1268.917 0.019 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -205056,14 +205519,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.142 0.071 199.9 +86: Time: 0.002 0.001 189.1 86: (ns/day) (hour/ns) -86: Performance: 20.649 1.162 +86: Performance: 1580.450 0.015 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (148 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (8 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 @@ -205110,9 +205573,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.258 0.129 199.9 +86: Time: 0.003 0.001 194.1 86: (ns/day) (hour/ns) -86: Performance: 11.404 2.105 +86: Performance: 1011.260 0.024 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -205130,14 +205593,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.138 0.069 199.8 +86: Time: 0.003 0.001 193.5 86: (ns/day) (hour/ns) -86: Performance: 21.217 1.131 +86: Performance: 1065.662 0.023 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (209 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (9 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -205182,9 +205645,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.151 0.076 199.9 +86: Time: 0.002 0.001 194.4 86: (ns/day) (hour/ns) -86: Performance: 19.418 1.236 +86: Performance: 1261.900 0.019 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -205202,14 +205665,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.138 0.069 199.8 +86: Time: 0.002 0.001 191.7 86: (ns/day) (hour/ns) -86: Performance: 21.239 1.130 +86: Performance: 1553.352 0.015 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (156 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (8 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -205256,9 +205719,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.158 0.079 199.9 +86: Time: 0.002 0.001 194.0 86: (ns/day) (hour/ns) -86: Performance: 18.591 1.291 +86: Performance: 1280.522 0.019 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -205276,14 +205739,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.145 0.072 199.8 +86: Time: 0.002 0.001 191.8 86: (ns/day) (hour/ns) -86: Performance: 20.267 1.184 +86: Performance: 1486.989 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (163 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (8 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: @@ -205328,9 +205791,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.264 0.132 199.9 +86: Time: 0.003 0.001 193.4 86: (ns/day) (hour/ns) -86: Performance: 11.124 2.158 +86: Performance: 1024.546 0.023 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -205348,14 +205811,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.138 0.069 199.8 +86: Time: 0.002 0.001 192.0 86: (ns/day) (hour/ns) -86: Performance: 21.247 1.130 +86: Performance: 1462.282 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (213 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (8 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -205408,9 +205871,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.135 0.068 199.8 +86: Time: 0.002 0.001 193.6 86: (ns/day) (hour/ns) -86: Performance: 21.751 1.103 +86: Performance: 1181.775 0.020 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -205428,14 +205891,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.164 0.082 199.9 +86: Time: 0.002 0.001 190.9 86: (ns/day) (hour/ns) -86: Performance: 17.860 1.344 +86: Performance: 1786.715 0.013 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (161 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (8 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -205494,9 +205957,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.139 0.070 199.9 +86: Time: 0.003 0.002 195.0 86: (ns/day) (hour/ns) -86: Performance: 21.121 1.136 +86: Performance: 972.777 0.025 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -205514,14 +205977,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.151 0.076 199.8 +86: Time: 0.002 0.001 191.9 86: (ns/day) (hour/ns) -86: Performance: 19.394 1.237 +86: Performance: 1542.462 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (159 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (8 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -205572,9 +206035,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.143 0.072 199.9 +86: Time: 0.002 0.001 193.2 86: (ns/day) (hour/ns) -86: Performance: 20.461 1.173 +86: Performance: 1417.858 0.017 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -205592,14 +206055,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.181 0.091 199.9 +86: Time: 0.002 0.001 191.9 86: (ns/day) (hour/ns) -86: Performance: 16.197 1.482 +86: Performance: 1716.043 0.014 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (175 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (7 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 @@ -205656,9 +206119,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.257 0.128 199.9 +86: Time: 0.002 0.001 194.7 86: (ns/day) (hour/ns) -86: Performance: 11.435 2.099 +86: Performance: 1167.221 0.021 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -205676,14 +206139,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.277 0.139 199.9 +86: Time: 0.002 0.001 192.9 86: (ns/day) (hour/ns) -86: Performance: 10.584 2.268 +86: Performance: 1555.705 0.015 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (296 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (8 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -205744,9 +206207,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.278 0.139 199.9 +86: Time: 0.003 0.001 195.3 86: (ns/day) (hour/ns) -86: Performance: 10.551 2.275 +86: Performance: 995.571 0.024 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -205764,14 +206227,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.288 0.144 199.9 +86: Time: 0.002 0.001 192.1 86: (ns/day) (hour/ns) -86: Performance: 10.209 2.351 +86: Performance: 1469.958 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (307 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (9 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -205824,9 +206287,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.286 0.143 199.9 +86: Time: 0.002 0.001 193.5 86: (ns/day) (hour/ns) -86: Performance: 10.280 2.335 +86: Performance: 1365.985 0.018 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -205844,14 +206307,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.283 0.142 199.9 +86: Time: 0.002 0.001 190.6 86: (ns/day) (hour/ns) -86: Performance: 10.363 2.316 +86: Performance: 1393.484 0.017 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (307 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (8 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -205912,13 +206375,10 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 12 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.409 0.205 200.0 +86: Time: 0.002 0.001 195.6 86: (ns/day) (hour/ns) -86: Performance: 7.179 3.343 +86: Performance: 1218.954 0.020 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -205935,14 +206395,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.421 0.211 200.0 +86: Time: 0.002 0.001 192.2 86: (ns/day) (hour/ns) -86: Performance: 6.977 3.440 +86: Performance: 1547.888 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (1412 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (293 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: @@ -206008,9 +206468,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.371 0.186 200.0 +86: Time: 0.002 0.001 195.3 86: (ns/day) (hour/ns) -86: Performance: 7.908 3.035 +86: Performance: 1159.969 0.021 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -206027,14 +206487,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.370 0.185 199.9 +86: Time: 0.021 0.011 198.0 86: (ns/day) (hour/ns) -86: Performance: 7.941 3.022 +86: Performance: 136.945 0.175 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (1180 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (294 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -206094,9 +206554,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.422 0.211 200.0 +86: Time: 0.002 0.001 193.3 86: (ns/day) (hour/ns) -86: Performance: 6.955 3.451 +86: Performance: 1222.098 0.020 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -206114,14 +206574,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.357 0.178 199.9 +86: Time: 0.010 0.005 198.0 86: (ns/day) (hour/ns) -86: Performance: 8.232 2.915 +86: Performance: 294.006 0.082 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (1163 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (332 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: @@ -206182,13 +206642,10 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 11 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.381 0.191 199.9 +86: Time: 0.002 0.001 193.1 86: (ns/day) (hour/ns) -86: Performance: 7.709 3.113 +86: Performance: 1267.090 0.019 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -206205,18 +206662,15 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 10 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.363 0.181 199.9 +86: Time: 0.009 0.005 197.8 86: (ns/day) (hour/ns) -86: Performance: 8.098 2.964 +86: Performance: 324.755 0.074 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (1129 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (294 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: @@ -206270,9 +206724,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.206 0.103 199.9 +86: Time: 0.002 0.001 193.4 86: (ns/day) (hour/ns) -86: Performance: 14.234 1.686 +86: Performance: 1232.365 0.019 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -206290,14 +206744,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.186 0.093 199.9 +86: Time: 0.002 0.001 192.0 86: (ns/day) (hour/ns) -86: Performance: 15.744 1.524 +86: Performance: 1464.716 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (636 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (292 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 @@ -206363,9 +206817,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.281 0.141 199.9 +86: Time: 0.002 0.001 192.6 86: (ns/day) (hour/ns) -86: Performance: 10.449 2.297 +86: Performance: 1219.195 0.020 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -206383,14 +206837,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.274 0.137 199.9 +86: Time: 0.002 0.001 191.6 86: (ns/day) (hour/ns) -86: Performance: 10.702 2.243 +86: Performance: 1389.399 0.017 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (919 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (294 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: @@ -206458,9 +206912,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.192 0.096 199.9 +86: Time: 0.002 0.001 193.5 86: (ns/day) (hour/ns) -86: Performance: 15.266 1.572 +86: Performance: 1150.223 0.021 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -206478,14 +206932,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.196 0.098 199.9 +86: Time: 0.008 0.004 197.6 86: (ns/day) (hour/ns) -86: Performance: 14.975 1.603 +86: Performance: 373.188 0.064 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (781 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (294 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: @@ -206547,9 +207001,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.258 0.129 199.9 +86: Time: 0.002 0.001 193.1 86: (ns/day) (hour/ns) -86: Performance: 11.372 2.110 +86: Performance: 1176.584 0.020 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -206567,14 +207021,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.272 0.136 199.9 +86: Time: 0.007 0.004 197.3 86: (ns/day) (hour/ns) -86: Performance: 10.789 2.224 +86: Performance: 397.997 0.060 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (876 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (289 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -206632,9 +207086,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.358 0.179 199.9 +86: Time: 0.003 0.001 193.9 86: (ns/day) (hour/ns) -86: Performance: 8.214 2.922 +86: Performance: 1132.046 0.021 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -206652,14 +207106,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.343 0.172 199.9 +86: Time: 0.007 0.003 197.2 86: (ns/day) (hour/ns) -86: Performance: 8.557 2.805 +86: Performance: 420.777 0.057 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (1011 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (295 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 @@ -206715,9 +207169,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.189 0.095 199.9 +86: Time: 0.018 0.009 198.8 86: (ns/day) (hour/ns) -86: Performance: 15.519 1.546 +86: Performance: 163.942 0.146 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -206734,15 +207188,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 11 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.178 0.089 199.9 +86: Time: 0.031 0.016 199.3 86: (ns/day) (hour/ns) -86: Performance: 16.530 1.452 +86: Performance: 93.876 0.256 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (806 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (313 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 @@ -206806,9 +207263,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.173 0.086 199.9 +86: Time: 0.007 0.004 197.6 86: (ns/day) (hour/ns) -86: Performance: 17.003 1.412 +86: Performance: 388.730 0.062 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -206826,14 +207283,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.183 0.092 199.9 +86: Time: 0.002 0.001 192.7 86: (ns/day) (hour/ns) -86: Performance: 16.030 1.497 +86: Performance: 1387.209 0.017 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (488 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (287 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: @@ -206901,9 +207358,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.172 0.086 199.9 +86: Time: 0.002 0.001 193.3 86: (ns/day) (hour/ns) -86: Performance: 17.030 1.409 +86: Performance: 1191.374 0.020 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -206921,14 +207378,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.178 0.089 199.9 +86: Time: 0.008 0.004 197.3 86: (ns/day) (hour/ns) -86: Performance: 16.500 1.455 +86: Performance: 380.377 0.063 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (552 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (292 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: @@ -206988,9 +207445,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.172 0.086 199.9 +86: Time: 0.002 0.001 194.0 86: (ns/day) (hour/ns) -86: Performance: 17.081 1.405 +86: Performance: 1177.709 0.020 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -207007,15 +207464,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 11 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.196 0.098 199.9 +86: Time: 0.002 0.001 193.1 86: (ns/day) (hour/ns) -86: Performance: 15.013 1.599 +86: Performance: 1206.540 0.020 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (506 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (292 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -207028,7 +207488,7 @@ 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) -86: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (14809 ms total) +86: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (4032 ms total) 86: 86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -207079,9 +207539,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.116 0.058 199.8 +86: Time: 0.001 0.001 191.2 86: (ns/day) (hour/ns) -86: Performance: 25.292 0.949 +86: Performance: 1957.608 0.012 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -207098,14 +207558,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.118 0.059 199.9 +86: Time: 0.002 0.001 195.3 86: (ns/day) (hour/ns) -86: Performance: 24.814 0.967 +86: Performance: 1388.772 0.017 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (129 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (7 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: @@ -207154,9 +207614,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.115 0.057 199.8 +86: Time: 0.042 0.021 199.6 86: (ns/day) (hour/ns) -86: Performance: 25.559 0.939 +86: Performance: 69.357 0.346 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -207173,14 +207633,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.118 0.059 199.9 +86: Time: 0.002 0.001 195.1 86: (ns/day) (hour/ns) -86: Performance: 24.791 0.968 +86: Performance: 1441.075 0.017 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (128 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (31 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -207236,10 +207696,13 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 46 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.119 0.060 199.8 +86: Time: 0.005 0.002 196.5 86: (ns/day) (hour/ns) -86: Performance: 24.575 0.977 +86: Performance: 592.764 0.040 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -207256,14 +207719,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.126 0.063 199.9 +86: Time: 0.002 0.001 194.7 86: (ns/day) (hour/ns) -86: Performance: 23.269 1.031 +86: Performance: 1320.599 0.018 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (134 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (12 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 @@ -207310,9 +207773,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.113 0.057 199.8 +86: Time: 0.001 0.001 190.9 86: (ns/day) (hour/ns) -86: Performance: 25.912 0.926 +86: Performance: 2186.934 0.011 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207330,14 +207793,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.115 0.057 199.9 +86: Time: 0.002 0.001 193.6 86: (ns/day) (hour/ns) -86: Performance: 25.592 0.938 +86: Performance: 1526.789 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (127 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (7 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: @@ -207382,9 +207845,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.112 0.056 199.8 +86: Time: 0.001 0.001 190.9 86: (ns/day) (hour/ns) -86: Performance: 26.201 0.916 +86: Performance: 1873.090 0.013 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207402,14 +207865,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.116 0.058 199.8 +86: Time: 0.002 0.001 193.8 86: (ns/day) (hour/ns) -86: Performance: 25.270 0.950 +86: Performance: 1500.388 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (126 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (7 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: @@ -207462,9 +207925,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.130 0.065 199.8 +86: Time: 0.002 0.001 191.3 86: (ns/day) (hour/ns) -86: Performance: 22.542 1.065 +86: Performance: 1718.916 0.014 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207482,14 +207945,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.223 0.112 199.9 +86: Time: 0.002 0.001 193.9 86: (ns/day) (hour/ns) -86: Performance: 13.165 1.823 +86: Performance: 1471.362 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (193 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (7 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -207534,9 +207997,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.013 198.9 +86: Time: 0.001 0.001 191.1 86: (ns/day) (hour/ns) -86: Performance: 112.498 0.213 +86: Performance: 1915.012 0.013 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207554,14 +208017,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.186 0.093 199.9 +86: Time: 0.002 0.001 194.1 86: (ns/day) (hour/ns) -86: Performance: 15.778 1.521 +86: Performance: 1484.480 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (113 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (7 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -207614,9 +208077,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.116 0.058 199.8 +86: Time: 0.001 0.001 190.8 86: (ns/day) (hour/ns) -86: Performance: 25.338 0.947 +86: Performance: 2063.850 0.012 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207634,14 +208097,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.120 0.060 199.9 +86: Time: 0.002 0.001 193.6 86: (ns/day) (hour/ns) -86: Performance: 24.518 0.979 +86: Performance: 1540.534 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (129 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (7 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: @@ -207694,9 +208157,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.163 0.081 199.8 +86: Time: 0.001 0.001 190.6 86: (ns/day) (hour/ns) -86: Performance: 18.034 1.331 +86: Performance: 2006.708 0.012 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207714,14 +208177,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.145 0.073 199.9 +86: Time: 0.002 0.001 193.7 86: (ns/day) (hour/ns) -86: Performance: 20.215 1.187 +86: Performance: 1464.716 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (166 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (7 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: @@ -207780,9 +208243,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.116 0.058 199.8 +86: Time: 0.001 0.001 191.1 86: (ns/day) (hour/ns) -86: Performance: 25.306 0.948 +86: Performance: 2017.221 0.012 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207800,14 +208263,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.119 0.060 199.9 +86: Time: 0.002 0.001 193.8 86: (ns/day) (hour/ns) -86: Performance: 24.652 0.974 +86: Performance: 1506.626 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (128 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (7 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: @@ -207860,9 +208323,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.116 0.058 199.8 +86: Time: 0.001 0.001 191.3 86: (ns/day) (hour/ns) -86: Performance: 25.262 0.950 +86: Performance: 1884.550 0.013 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207880,14 +208343,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.119 0.060 199.9 +86: Time: 0.002 0.001 193.7 86: (ns/day) (hour/ns) -86: Performance: 24.673 0.973 +86: Performance: 1529.442 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (129 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (7 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -207937,9 +208400,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.112 0.056 199.8 +86: Time: 0.002 0.001 192.1 86: (ns/day) (hour/ns) -86: Performance: 26.107 0.919 +86: Performance: 1331.157 0.018 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207957,14 +208420,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.115 0.057 199.9 +86: Time: 0.002 0.001 193.6 86: (ns/day) (hour/ns) -86: Performance: 25.576 0.938 +86: Performance: 1593.120 0.015 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (126 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (7 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -208014,9 +208477,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.111 0.056 199.8 +86: Time: 0.001 0.001 190.4 86: (ns/day) (hour/ns) -86: Performance: 26.355 0.911 +86: Performance: 1993.075 0.012 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -208034,14 +208497,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.116 0.058 199.8 +86: Time: 0.002 0.001 192.8 86: (ns/day) (hour/ns) -86: Performance: 25.264 0.950 +86: Performance: 1447.848 0.017 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (125 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (7 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: @@ -208099,9 +208562,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.116 0.058 199.8 +86: Time: 0.002 0.001 192.1 86: (ns/day) (hour/ns) -86: Performance: 25.394 0.945 +86: Performance: 1506.995 0.016 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -208119,14 +208582,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.121 0.061 199.9 +86: Time: 0.003 0.001 195.6 86: (ns/day) (hour/ns) -86: Performance: 24.261 0.989 +86: Performance: 1046.119 0.023 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (129 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (8 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: @@ -208176,9 +208639,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.115 0.058 199.8 +86: Time: 0.001 0.001 190.8 86: (ns/day) (hour/ns) -86: Performance: 25.472 0.942 +86: Performance: 1972.021 0.012 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -208196,14 +208659,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.119 0.059 199.9 +86: Time: 0.002 0.001 194.2 86: (ns/day) (hour/ns) -86: Performance: 24.707 0.971 +86: Performance: 1499.658 0.016 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (128 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (7 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -208261,9 +208724,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.206 0.103 199.9 +86: Time: 0.002 0.001 189.7 86: (ns/day) (hour/ns) -86: Performance: 14.275 1.681 +86: Performance: 1739.789 0.014 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -208280,14 +208743,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.222 0.111 199.9 +86: Time: 0.008 0.004 198.3 86: (ns/day) (hour/ns) -86: Performance: 13.219 1.816 +86: Performance: 369.119 0.065 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (600 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (286 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: @@ -208345,9 +208808,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.275 0.138 199.9 +86: Time: 0.002 0.001 190.0 86: (ns/day) (hour/ns) -86: Performance: 10.666 2.250 +86: Performance: 1648.981 0.015 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -208363,18 +208826,15 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 19 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.255 0.128 199.9 +86: Time: 0.002 0.001 194.7 86: (ns/day) (hour/ns) -86: Performance: 11.505 2.086 +86: Performance: 1255.215 0.019 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (840 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (285 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: @@ -208440,9 +208900,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.200 0.100 199.9 +86: Time: 0.002 0.001 190.6 86: (ns/day) (hour/ns) -86: Performance: 14.652 1.638 +86: Performance: 1661.881 0.014 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -208459,14 +208919,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.361 0.181 200.0 +86: Time: 0.002 0.001 194.8 86: (ns/day) (hour/ns) -86: Performance: 8.125 2.954 +86: Performance: 1274.694 0.019 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (902 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (288 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 @@ -208522,9 +208982,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.250 0.125 199.9 +86: Time: 0.002 0.001 191.0 86: (ns/day) (hour/ns) -86: Performance: 11.735 2.045 +86: Performance: 1703.704 0.014 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -208542,14 +209002,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.229 0.114 199.9 +86: Time: 0.002 0.001 193.5 86: (ns/day) (hour/ns) -86: Performance: 12.833 1.870 +86: Performance: 1307.149 0.018 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (932 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (286 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: @@ -208603,9 +209063,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.128 0.064 199.8 +86: Time: 0.002 0.001 191.3 86: (ns/day) (hour/ns) -86: Performance: 22.854 1.050 +86: Performance: 1590.241 0.015 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -208623,14 +209083,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.136 0.068 199.8 +86: Time: 0.008 0.004 197.7 86: (ns/day) (hour/ns) -86: Performance: 21.605 1.111 +86: Performance: 345.441 0.069 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (896 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (288 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -208692,9 +209152,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.134 0.067 199.8 +86: Time: 0.002 0.001 191.1 86: (ns/day) (hour/ns) -86: Performance: 21.833 1.099 +86: Performance: 1613.988 0.015 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -208712,14 +209172,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.137 0.069 199.9 +86: Time: 0.006 0.003 196.6 86: (ns/day) (hour/ns) -86: Performance: 21.413 1.121 +86: Performance: 512.486 0.047 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (432 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (288 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -208773,9 +209233,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.190 0.095 199.8 +86: Time: 0.002 0.001 190.8 86: (ns/day) (hour/ns) -86: Performance: 15.453 1.553 +86: Performance: 1516.267 0.016 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -208793,14 +209253,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.201 0.101 199.9 +86: Time: 0.008 0.004 197.4 86: (ns/day) (hour/ns) -86: Performance: 14.593 1.645 +86: Performance: 354.996 0.068 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (758 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (286 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: @@ -208861,10 +209321,13 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 13 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.177 0.089 199.8 +86: Time: 0.002 0.001 192.1 86: (ns/day) (hour/ns) -86: Performance: 16.559 1.449 +86: Performance: 1443.100 0.017 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -208882,14 +209345,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.196 0.098 199.9 +86: Time: 0.008 0.004 197.5 86: (ns/day) (hour/ns) -86: Performance: 14.943 1.606 +86: Performance: 355.262 0.068 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (725 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (290 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: @@ -208951,9 +209414,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.190 0.095 199.8 +86: Time: 0.002 0.001 191.5 86: (ns/day) (hour/ns) -86: Performance: 15.418 1.557 +86: Performance: 1631.081 0.015 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -208971,14 +209434,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.199 0.099 199.9 +86: Time: 0.009 0.005 198.1 86: (ns/day) (hour/ns) -86: Performance: 14.768 1.625 +86: Performance: 319.599 0.075 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (780 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (292 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: @@ -209046,9 +209509,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.198 0.099 199.9 +86: Time: 0.002 0.001 190.9 86: (ns/day) (hour/ns) -86: Performance: 14.849 1.616 +86: Performance: 1665.025 0.014 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -209066,14 +209529,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.142 0.071 199.9 +86: Time: 0.009 0.004 197.7 86: (ns/day) (hour/ns) -86: Performance: 20.672 1.161 +86: Performance: 339.745 0.071 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (822 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (290 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -209135,9 +209598,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.131 0.066 199.8 +86: Time: 0.002 0.001 191.0 86: (ns/day) (hour/ns) -86: Performance: 22.422 1.070 +86: Performance: 1704.175 0.014 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -209155,14 +209618,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.177 0.088 199.9 +86: Time: 0.008 0.004 197.7 86: (ns/day) (hour/ns) -86: Performance: 16.606 1.445 +86: Performance: 360.881 0.067 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (489 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (286 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -209221,9 +209684,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.180 0.090 199.9 +86: Time: 0.002 0.001 191.1 86: (ns/day) (hour/ns) -86: Performance: 16.300 1.472 +86: Performance: 1708.429 0.014 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -209241,14 +209704,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.154 0.077 199.9 +86: Time: 0.002 0.001 193.2 86: (ns/day) (hour/ns) -86: Performance: 19.084 1.258 +86: Performance: 1262.934 0.019 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (729 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (287 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: @@ -209307,9 +209770,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.175 0.088 199.9 +86: Time: 0.002 0.001 191.2 86: (ns/day) (hour/ns) -86: Performance: 16.771 1.431 +86: Performance: 1681.385 0.014 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -209327,14 +209790,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.131 0.066 199.8 +86: Time: 0.006 0.003 197.0 86: (ns/day) (hour/ns) -86: Performance: 22.387 1.072 +86: Performance: 473.309 0.051 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (461 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (284 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: @@ -209401,9 +209864,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.130 0.065 199.8 +86: Time: 0.002 0.001 191.1 86: (ns/day) (hour/ns) -86: Performance: 22.647 1.060 +86: Performance: 1648.981 0.015 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -209421,14 +209884,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.136 0.068 199.9 +86: Time: 0.007 0.004 197.3 86: (ns/day) (hour/ns) -86: Performance: 21.531 1.115 +86: Performance: 412.549 0.058 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (426 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (284 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: @@ -209487,9 +209950,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.130 0.065 199.8 +86: Time: 0.002 0.001 190.4 86: (ns/day) (hour/ns) -86: Performance: 22.528 1.065 +86: Performance: 1666.376 0.014 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.881 86: @@ -209507,15 +209970,15 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.139 0.070 199.9 +86: Time: 0.005 0.003 196.3 86: (ns/day) (hour/ns) -86: Performance: 21.118 1.136 +86: Performance: 560.513 0.043 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (523 ms) -86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (12339 ms total) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (285 ms) +86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (4455 ms total) 86: 86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 86: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -209575,9 +210038,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.167 0.084 199.9 +86: Time: 0.002 0.001 193.8 86: (ns/day) (hour/ns) -86: Performance: 17.579 1.365 +86: Performance: 1274.957 0.019 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -209594,15 +210057,15 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.174 0.087 199.8 +86: Time: 0.002 0.001 191.5 86: (ns/day) (hour/ns) -86: Performance: 16.857 1.424 +86: Performance: 1339.551 0.018 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (184 ms) -86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (184 ms total) +86: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (8 ms) +86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (8 ms total) 86: 86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 @@ -209662,9 +210125,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.133 0.066 199.8 +86: Time: 0.002 0.001 190.5 86: (ns/day) (hour/ns) -86: Performance: 22.092 1.086 +86: Performance: 1614.835 0.015 86: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -209681,20 +210144,20 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.141 0.070 199.9 +86: Time: 0.002 0.001 193.8 86: (ns/day) (hour/ns) -86: Performance: 20.878 1.150 +86: Performance: 1197.162 0.020 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (151 ms) -86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (151 ms total) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (8 ms) +86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (8 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 94 tests from 4 test suites ran. (27519 ms total) +86: [==========] 94 tests from 4 test suites ran. (8542 ms total) 86: [ PASSED ] 94 tests. -86/87 Test #86: MdrunSimulatorComparison .................. Passed 27.55 sec +86/87 Test #86: MdrunSimulatorComparison .................. Passed 8.57 sec test 87 Start 87: MdrunVirtualSiteTests @@ -209762,24 +210225,24 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.3%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 38 % of the run time was spent communicating energies, +87: NOTE: 39 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 194.0 +87: Time: 0.006 0.003 194.4 87: (ns/day) (hour/ns) -87: Performance: 452.702 0.053 +87: Performance: 258.101 0.093 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: trr version: GMX_trn_file (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (44 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (17 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -209832,23 +210295,29 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 15.3%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.7%. 87: +87: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +87: You can also consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: 87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.0 +87: Time: 0.005 0.003 188.6 87: (ns/day) (hour/ns) -87: Performance: 678.911 0.035 +87: Performance: 303.000 0.079 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (25 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (13 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -209902,23 +210371,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 5.4%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.2%. 87: 87: 87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.7 +87: Time: 0.004 0.002 187.8 87: (ns/day) (hour/ns) -87: Performance: 924.590 0.026 +87: Performance: 370.056 0.065 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (31 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (13 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -209978,18 +210447,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.4 +87: Time: 0.003 0.002 180.5 87: (ns/day) (hour/ns) -87: Performance: 952.816 0.025 +87: Performance: 491.114 0.049 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (37 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (23 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -210049,18 +210518,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.2 +87: Time: 0.004 0.002 190.0 87: (ns/day) (hour/ns) -87: Performance: 943.445 0.025 +87: Performance: 361.484 0.066 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (52 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (24 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -210120,18 +210589,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.9 +87: Time: 0.003 0.002 188.4 87: (ns/day) (hour/ns) -87: Performance: 910.904 0.026 +87: Performance: 476.582 0.050 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (35 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (23 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -210196,18 +210665,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.7 +87: Time: 0.003 0.002 189.0 87: (ns/day) (hour/ns) -87: Performance: 977.079 0.025 +87: Performance: 501.536 0.048 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (31 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (19 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -210272,18 +210741,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 187.5 +87: Time: 0.002 0.001 188.7 87: (ns/day) (hour/ns) -87: Performance: 972.708 0.025 +87: Performance: 655.774 0.037 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (35 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (22 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -210348,18 +210817,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.1 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 944.265 0.025 +87: Performance: 628.418 0.038 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (40 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (14 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -210413,23 +210882,27 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 8.8%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.9%. 87: 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.6 +87: Time: 0.003 0.001 191.2 87: (ns/day) (hour/ns) -87: Performance: 928.935 0.026 +87: Performance: 561.503 0.043 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (42 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (7 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -210482,23 +210955,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 8.0%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.7%. 87: 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.2 +87: Time: 0.003 0.002 192.7 87: (ns/day) (hour/ns) -87: Performance: 822.778 0.029 +87: Performance: 484.296 0.050 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (571 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (7 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -210560,18 +211033,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.5 +87: Time: 0.003 0.002 132.4 87: (ns/day) (hour/ns) -87: Performance: 953.792 0.025 +87: Performance: 403.700 0.059 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (330 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (20 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -210631,22 +211104,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 15 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 21 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.764 0.898 196.4 +87: Time: 0.002 0.001 191.4 87: (ns/day) (hour/ns) -87: Performance: 0.866 27.715 +87: Performance: 601.640 0.040 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (2037 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (12 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -210708,18 +211177,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.7 +87: Time: 0.002 0.001 191.4 87: (ns/day) (hour/ns) -87: Performance: 903.085 0.027 +87: Performance: 668.475 0.036 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (31 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (17 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -210779,18 +211248,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.0 +87: Time: 0.003 0.001 192.5 87: (ns/day) (hour/ns) -87: Performance: 831.589 0.029 +87: Performance: 536.783 0.045 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (23 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (18 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -210852,18 +211321,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.7 +87: Time: 0.002 0.001 190.4 87: (ns/day) (hour/ns) -87: Performance: 947.557 0.025 +87: Performance: 836.387 0.029 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (36 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (11 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -210923,18 +211392,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.4 +87: Time: 0.002 0.001 190.8 87: (ns/day) (hour/ns) -87: Performance: 926.823 0.026 +87: Performance: 759.723 0.032 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (32 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (17 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -210994,18 +211463,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.1 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) -87: Performance: 925.246 0.026 +87: Performance: 694.525 0.035 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (72 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (17 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -211077,22 +211546,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 15 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 11 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.848 0.440 192.7 +87: Time: 0.002 0.001 191.5 87: (ns/day) (hour/ns) -87: Performance: 1.768 13.578 +87: Performance: 755.324 0.032 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (1159 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (27 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -211152,18 +211617,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.7 +87: Time: 0.002 0.001 189.8 87: (ns/day) (hour/ns) -87: Performance: 682.249 0.035 +87: Performance: 832.544 0.029 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (388 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (25 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -211223,18 +211688,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.3 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) -87: Performance: 938.964 0.026 +87: Performance: 759.723 0.032 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.2-Debian_2024.2_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (21 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (27 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -211247,25 +211712,25 @@ 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (5083 ms total) +87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (385 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 37 tests from 2 test suites ran. (5099 ms total) +87: [==========] 37 tests from 2 test suites ran. (403 ms total) 87: [ PASSED ] 37 tests. -87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 5.11 sec +87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 0.43 sec 100% tests passed, 0 tests failed out of 87 Label Time Summary: -GTest = 384.12 sec*proc (85 tests) -IntegrationTest = 226.15 sec*proc (28 tests) -MpiTest = 219.36 sec*proc (21 tests) -QuickGpuTest = 50.16 sec*proc (20 tests) -SlowGpuTest = 313.17 sec*proc (14 tests) -SlowTest = 149.86 sec*proc (13 tests) -UnitTest = 8.10 sec*proc (44 tests) +GTest = 166.78 sec*proc (85 tests) +IntegrationTest = 62.32 sec*proc (28 tests) +MpiTest = 112.56 sec*proc (21 tests) +QuickGpuTest = 20.43 sec*proc (20 tests) +SlowGpuTest = 132.23 sec*proc (14 tests) +SlowTest = 101.45 sec*proc (13 tests) +UnitTest = 3.01 sec*proc (44 tests) -Total Test time (real) = 196.18 sec +Total Test time (real) = 97.47 sec touch build-basic dh_testdir LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.2/build/mpi/lib /usr/bin/make -j12 -C build/mpi @@ -211276,61 +211741,61 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/parser.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/scanner.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/errhandler.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/tmpi_malloc.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/atomic.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/bwlzh.c -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/lmfit/lmmin.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/atomic.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/bwt.c -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/coder.c -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/coder.c /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvar.cpp -[ 0%] Built target release-version-info -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/lmfit/lmmin.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvar.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/eigensolver.cpp +[ 0%] Built target release-version-info /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" @@ -211340,12 +211805,10 @@ cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/abstractoption.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/lock.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/pthreads.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/abstractsection.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvar_neuralnetworkcompute.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvaratoms.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/dict.c [ 2%] Built target thread_mpi /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' @@ -211354,23 +211817,17 @@ /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/energyterm.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/fixpoint.c +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/basicoptions.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/matrix.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/warnmalloc.c +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/widemuldiv.c +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/xtc2.c +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/xtc3.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 2%] Built target energyanalysis /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend @@ -211390,25 +211851,27 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/gmx.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include 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/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/lib/tng_io.c -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/optionsection.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 2%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/basicoptions.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/lib/md5.c -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include 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&& /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvar_neuralnetworkcompute.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvaratoms.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/nonbonded_bench.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_restraint.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 2%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/sparsematrix.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/behaviorcollection.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 2%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend @@ -211418,91 +211881,93 @@ /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include 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CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pull.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_meta.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF 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/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_apath.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 2%] Built target options -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pullcoordexpressionparser.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_combination.cpp -[ 4%] Built target tng_io_obj -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_distances.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/transformationcoordinate.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_protein.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/options.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_rotations.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 4%] Built target tng_io_obj +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvargrid.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 4%] Built target pulling -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/decidegpuusage.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/decidesimulationworkload.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/findallgputasks.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pullcoordexpressionparser.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 4%] Built target options +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pullutil.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF 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/build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarscript_commands_colvar.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/nr_jacobi.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 4%] Built target pulling +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/decidegpuusage.cpp /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/decidesimulationworkload.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/resourcedivision.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/taskassignment.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/compositesimulatorelement.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/findallgputasks.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/pullelement.cpp @@ -211558,8 +212023,8 @@ cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include 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-funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include 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-funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/keyvaluetree.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/keyvaluetreemdpwriter.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include 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/build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/keyvaluetreeserializer.cpp +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/keyvaluetreetransform.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/logger.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/essentialdynamics/include 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/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/loggerbuilder.cpp @@ -212331,46 +212796,46 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 97%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2024.2/api/nblib/box.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include 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/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/mdsignals.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS 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gmx -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include 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-I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp 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api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tpr.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/particlesequencer.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/simulationstate.cpp @@ -212389,26 +212854,27 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 97%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp/sessionresources.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/module.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/export_context.cpp -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/export_system.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp/sessionresources.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/export_tprfile.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/pycontext.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/pysystem.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_resources.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_resources.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_resources.a CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o @@ -212437,14 +212903,6 @@ /usr/include/pybind11/pybind11.h:2625:10: note: declared here 2625 | void operator()(const char *message) const { set_error(*this, message); } | ^~~~~~~~ -cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -/usr/bin/ranlib ../../../../lib/libgmxapi_extension_ensemblepotential.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 97%] Built target gmxapi_extension_ensemblepotential /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" @@ -212452,14 +212910,19 @@ /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp/nullpotential.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/pycontext_create.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_test.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/mpi_gromacs_support.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake /usr/bin/ar qc ../../../../lib/libgmxapi_extension_test.a CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o /usr/bin/ranlib ../../../../lib/libgmxapi_extension_test.a +cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 97%] Built target gmxapi_extension_test +cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp +/usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o +/usr/bin/ranlib ../../../../lib/libgmxapi_extension_ensemblepotential.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 97%] Built target gmxapi_extension_ensemblepotential /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color=" @@ -212467,6 +212930,8 @@ /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/mpicxx -DGMX_DOUBLE=0 -Dgmxapi_extension_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o -MF CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o.d -o CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/pythonmodule/export_plugin.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/pycontext_create.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi/src/cpp/mpi_gromacs_support.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/_gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -flto -Wl,-z,relro -Wl,-z,now -shared -o gmxapi_staging/gmxapi/_gmxapi.cpython-311-aarch64-linux-gnu.so CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o ../../lib/libgmxapi_mpi.so.0.4.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.2/build/mpi/lib lto-wrapper: warning: using serial compilation of 4 LTRANS jobs @@ -212494,11 +212959,11 @@ cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/samples/argon-forces-integration.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/samples/argon-forces-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.2/build/mpi/lib @@ -212518,203 +212983,206 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs 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/build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/parser.cpp -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd 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make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/errhandler.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/tmpi_malloc.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/bwlzh.c -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c 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make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/lmfit/lmmin.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvar.cpp -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/lock.cpp +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/abstractoption.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/energyterm.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/mdrun.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/eigensolver.cpp -[ 0%] Built target release-version-info -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/mpi-dp 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/gmx.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +[ 0%] Built target release-version-info +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/tmpi_malloc.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/atomic.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/lock.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/pthreads.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o 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/build/reproducible-path/gromacs-2024.2/src/external/colvars/colvar_neuralnetworkcompute.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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-cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias.cpp +[ 2%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/coder.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/legacymodules.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvar_neuralnetworkcompute.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/dict.c -[ 2%] Built target thread_mpi -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/energyterm.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/fixpoint.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +[ 2%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/huffman.c -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/gmx_arpack.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +[ 2%] Built target energyanalysis cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/lz77.c cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/merge_sort.c +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/nonbonded_bench.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/basicoptions.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/rle.c cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/tng_compress.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/vals16.c +[ 2%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/widemuldiv.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -[ 2%] Built target lmfit_objlib -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/mdrun.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/xtc2.c +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/xtc3.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -[ 2%] Built target energyanalysis -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/gmx.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/abstractsection.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/legacymodules.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/basicoptions.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection 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-c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_alb.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/sparsematrix.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/behaviorcollection.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/optionsassigner.cpp make[3]: Leaving directory 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/build/reproducible-path/gromacs-2024.2/src/gromacs/options/filenameoption.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_meta.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/build/reproducible-path/gromacs-2024.2/src/external/colvars/colvaratoms.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/optionsvisitor.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' [ 4%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/timeunitmanager.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/output.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/treesupport.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pull.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' [ 4%] Built target scanner -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pull.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_abf.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pullcoordexpressionparser.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pullutil.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/transformationcoordinate.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_histogram.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 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/build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_restraint.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +[ 6%] Built target tng_io_obj +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 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-I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/options.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_combination.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -[ 6%] Built target tng_io_obj +[ 8%] Built target options +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_gpath.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/optionsassigner.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +[ 10%] Built target pulling +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 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CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarscript.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -[ 8%] Built target options cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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"--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/decidesimulationworkload.cpp /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" @@ -212722,25 +213190,22 @@ /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/modularsimulator.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/mttk.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -[ 10%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' @@ -212779,7 +213244,6 @@ cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include 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/build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/errorcodes.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include 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/build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/errorformat.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -MF CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/exceptions.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/fatalerror.cpp In file included from /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/binaryinformation.cpp:87: /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined 73 | #define HWLOC_VERSION "2.8.0" @@ -212789,6 +213253,7 @@ /usr/include/aarch64-linux-gnu/hwloc/autogen/config.h:15: note: this is the location of the previous definition 15 | #define HWLOC_VERSION "2.10.0" | +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mimic/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/fatalerror.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/fileredirector.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/filestream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/filestream.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/futil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/futil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/futil.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/futil.cpp @@ -212802,9 +213267,9 @@ cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include 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-isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/keyvaluetreemdpwriter.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/keyvaluetreeserializer.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/keyvaluetreetransform.cpp +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/imd/include 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/build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/logger.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include 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/build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/loggerbuilder.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H 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/build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/message_string_collector.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/mpiinfo.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 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-isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.2/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/niceheader.cpp @@ -213573,48 +214038,48 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src 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/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/resourceassignment.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/context.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/box.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS 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-I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/integrator.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include 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api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/gmxapi.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include 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-fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/integrator.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/interactions.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/molecules.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/nbnxmsetuphelpers.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/mdmodule.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/mdsignals.cpp [ 95%] Built target gmx +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/particlesequencer.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/workflow.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/particletype.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/topologyhelpers.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/topology.cpp @@ -213642,13 +214107,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/samples/methane-water-integration.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/samples/argon-forces-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.2/build/mpi-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' @@ -213674,117 +214139,117 @@ /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.2/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 1%] Built target thread_mpi -[ 1%] Built target scanner -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 1%] Built target gmx_objlib -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -[ 1%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/src/gtest-all.cc make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend -[ 1%] Built target lmfit_objlib -[ 1%] Built target release-version-info +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.2/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 2%] Built target tng_io_obj -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -[ 2%] Built target options +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 0%] Built target lmfit_objlib +[ 0%] Built target gmx_objlib +[ 1%] Built target thread_mpi +[ 2%] Built target tng_io_obj +[ 2%] Built target scanner +[ 2%] Built target options +[ 2%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 2%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 5%] Built target colvars_objlib +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 2%] Built target energyanalysis +[ 2%] Built target mdrun_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -[ 5%] Built target mdrun_objlib +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/src/gtest-all.cc +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 5%] Built target energyanalysis make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 5%] Built target colvars_objlib [ 5%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -213797,9 +214262,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 5%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +[ 5%] Built target taskassignment make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' @@ -213815,11 +214280,11 @@ [ 56%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' @@ -213827,33 +214292,33 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build [ 56%] Built target gmx -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2024.2/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/spc2.top +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 57%] Built target gmxapi -[ 57%] Built target nblib +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2024.2/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/spc2.top +[ 56%] Built target gmxapi /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +[ 57%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' @@ -213861,26 +214326,28 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 57%] Built target gmxapi_extension_resources -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 57%] Built target gmxapi_extension_resources +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +[ 57%] Built target methane-water-integration +[ 57%] Built target argon-forces-integration +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 57%] Built target methane-water-integration +[ 57%] Built target gmxapi_extension_ensemblepotential Generating 1-4 interactions: fudge = 0.5 Number of degrees of freedom in T-Coupling group rest is 9.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -213897,9 +214364,7 @@ There were 2 NOTEs -[ 57%] Built target argon-forces-integration -[ 57%] Built target gmxapi_extension_ensemblepotential -Setting the LD random seed to 1828712109 +Setting the LD random seed to -268575541 Generated 3 of the 3 non-bonded parameter combinations @@ -213945,19 +214410,19 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 57%] Built target gtest_main /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/depend +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o.d -o CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/tests/test_histogram.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_histogram-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o" -o ../../../bin/gmxapi_extension_histogram-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.2/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' @@ -214014,107 +214479,107 @@ /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests 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CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/testsystems.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/alignedallocator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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'/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/calc_verletbuf.cpp /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser 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src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" 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/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include 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/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external 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src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/energycomparison.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/tests/refdata_tests.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test 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/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/colvars/tests/colvars.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 60%] Built target nblib_test_infrastructure +[ 60%] Built target applied_forces-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" @@ -214147,15 +214611,13 @@ /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/exclusions.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/simulatorcomparison.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/tests/xvgtest_tests.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o +/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp -[ 60%] Built target applied_forces-test +[ 60%] Built target nblib_test_infrastructure /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" @@ -214163,6 +214625,9 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/tests/mock_helptopic.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT 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-isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/constrtestdata.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/tests/pairs.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/tests/localatomsetmanager.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/kernel_test.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 60%] Built target testutils-test +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/biasgrid.cpp +[ 60%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src 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/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/tests/haloexchange_mpi.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/constrtestdata.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/kernel_test.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/trajectorycomparison.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/constrtestrunners.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/biassharing.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp /build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/kernel_test.cpp: In function 'std::pair gmx::test::{anonymous}::combineLJParams(real, real, real, real, LJCombinationRule)': /build/reproducible-path/gromacs-2024.2/src/gromacs/nbnxm/tests/kernel_test.cpp:186:80: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 186 | const LJCombinationRule ljCombinationRule) | ^ -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 60%] Built target onlinehelp-test-shared +[ 60%] Built target testutils-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" @@ -214215,13 +214679,10 @@ /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/tests/pmebsplinetest.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 60%] Built target domdec-test +[ 61%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" @@ -214229,22 +214690,25 @@ /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fft/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fft/tests/fft.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/biassharing.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/ebin.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 61%] Built target density_fitting_applied_forces-test +[ 61%] Built target domdec-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/tests/clfftinitializer.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/biasstate.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 61%] Built target colvars_applied_forces-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend @@ -214254,11 +214718,15 @@ /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/tests/cpuinfo.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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-DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/biasstate.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 61%] Built target domdec-mpi-test +[ 63%] Built target mdrun_test_infrastructure /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" @@ -214266,54 +214734,50 @@ /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/tests/device_availability.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/tests/hardwaretopology.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 61%] Built target qmmm_applied_forces-test +[ 63%] Built target qmmm_applied_forces-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/tests/position_restraints.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/energyoutput.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/tests/device_stream_manager.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/hardware/tests/hardwaretopology.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 63%] Built target mdrun_test_infrastructure +[ 63%] Built target domdec-mpi-test /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/tests/pmegathertest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 64%] Built target listed_forces-test +[ 64%] Built target nbnxm-test /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" @@ -214321,8 +214785,7 @@ /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/tests/enerdata.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/booltype.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 64%] Built target fft-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend @@ -214332,11 +214795,23 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/tests/helpformat.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 64%] Built target mdrunutility-test-shared +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/bitmask32.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/coordinatetransformation.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdspan/tests/layouts.cpp -[ 65%] Built target nbnxm-test +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/bitmask64.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/expanded.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/onlinehelp/tests/helpmanager.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 65%] Built target listed_forces-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" @@ -214344,44 +214819,37 @@ /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/abstractoptionstorage.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 65%] Built target mdrunutility-test-shared -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/coordinatetransformation.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include 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/build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/bitmask128.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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CMakeFiles/hardware-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 65%] Built target hardware-test -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external 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'/build/reproducible-path/gromacs-2024.2/build/mpi' [ 67%] Built target onlinehelp-test +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/enumerationhelpers.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 67%] Built target hardware-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" @@ -214389,21 +214857,19 @@ /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/tests/pmesplinespreadtest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 67%] Built target mdspan-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend @@ -214413,25 +214879,24 @@ /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/restraint/tests/manager.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/filenameoption.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/tests/checkpointdata.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 67%] Built target awh-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" 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-DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/tests/pbc.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/message_string_collector.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 68%] Built target pbcutil-test +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/tabulatednormaldistribution.cpp +[ 68%] Built target timing-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" @@ -214472,12 +214944,11 @@ /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/topology/tests/atoms.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/seed.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/densityfittingforce.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 68%] Built target timing-test +[ 69%] Built target taskassignment-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" @@ -214485,37 +214956,41 @@ /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory 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-isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/tests/pmetestcommon.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/inmemoryserializer.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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-DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/threefry.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 69%] Built target taskassignment-test +[ 69%] Built target pbcutil-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/tests/multipletimestepping.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/base.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/matrix.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/multidimarray.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/option.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 69%] Built target pull-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend @@ -214525,12 +215000,6 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/neldermead.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/tests/multipletimestepping.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/optimization.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/compat/tests/pointers.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 69%] Built target ewald-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend @@ -214553,17 +215016,22 @@ cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/tests/gmx_chi.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/editconf.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/topology/tests/idef.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/topology/tests/index.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" 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/build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/random/tests/uniformrealdistribution.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/scalar_math.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/textreader.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/tests/gmx_traj.cpp -cd 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/topology/tests/mtop.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/genrestr.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/typetraits.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/multidimarray.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/scalar_math.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/logger.cpp [ 73%] Built target random-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/settletestrunners.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/genrestr.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/settletestrunners.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/shake.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 75%] Built target gmxana-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend @@ -214628,11 +215095,16 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/topology/tests/symtab.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/tests/datatest.cpp -cd 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/build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/message_string_collector.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/repeatingsection.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 75%] Built target topology-test -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/tests/correlationdataset.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 75%] Built target pdb2gmx2-test +[ 76%] Built target utility-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" @@ -214667,18 +215128,13 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/neldermead.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/updategroups.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/updategroupscog.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 75%] Built target pdb2gmx3-test +[ 76%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" @@ -214686,33 +215142,21 @@ /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/tests/energyterm.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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-isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF 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/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 76%] Built target energyanalysis-test +[ 76%] Built target pdb2gmx3-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" @@ -214720,32 +215164,32 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/tools/tests/dump.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/solvate.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/utility/tests/stringutil.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/math/tests/paddedvector.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 77%] Built target mdlib-test +[ 76%] Built target correlations-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/tests/mdgpugraph.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/confio.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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-DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/tests/treesupport.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script 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-DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" @@ -214753,32 +215197,25 @@ /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/tests/indexutil.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 -cd 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 80%] Built target analysisdata-test-shared +[ 77%] Built target topology-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/tools/tests/report_methods.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/compressed_x_output.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/helpwriting.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/outputfiles.cpp -/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': -/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 - 169 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) - | ^~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/setatoms.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/trajectory_writing.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 80%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" @@ -214786,35 +215223,30 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 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"CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/interactiveMD.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 82%] Built target mdrun-output-test +[ 80%] Built target options-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" @@ -214822,19 +215254,16 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/multiple_time_stepping.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/setstarttime.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/settimestep.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_memory.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/mimic.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/outputfiles.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 82%] Built target tool-test +[ 81%] Built target analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" @@ -214842,13 +215271,30 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/dispersion_correction.cpp +/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': +/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 169 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) + | ^~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/ewaldsurfaceterm.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/mimic.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/register.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/exactcontinuation.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/tests/poscalc.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxpreprocess/tests/solvate.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 81%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" @@ -214856,8 +215302,19 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd4.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 82%] Built target mdrun-single-rank-algorithms-test +[ 81%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/timecontrol.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 84%] Built target minimize-test +[ 81%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/setstarttime.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 84%] Built target mdrun-io-test +[ 82%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend 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../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 84%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" @@ -214943,12 +215377,12 @@ /usr/bin/make -f 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/simd/tests/simd4.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 82%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" @@ -214956,13 +215390,27 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/multisimtest.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF 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/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/termination.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/constantacceleration.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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/usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/timecontrol.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/coordinateio/tests/testmodule.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 85%] Built target math-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -214970,7 +215418,15 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/pmetest.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/tests/xvgio.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 86%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions.cpp -[ 85%] Built target mdrun-multisim-test +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 86%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/simple_mdrun.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 86%] Built target fileio-test +[ 86%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -215011,12 +215474,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 88%] Built target selection-test +[ 86%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -215024,10 +215486,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/pull.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 89%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -215035,11 +215493,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 89%] Built target mdrun-multisim-replex-test +[ 88%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -215047,13 +215505,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 89%] Built target mdrun-mpi-pme-test +[ 88%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -215063,24 +215519,21 @@ cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/virtualsites.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions_basic.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 89%] Built target mdrun-non-integrator-test +[ 88%] Built target mdrun-non-integrator-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/restraint.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include 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-Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions_coupling.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/mdrun/tests/periodicactions_constraints.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 89%] Built target mdrun-fep-test +[ 89%] Built target fileio-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/DependInfo.cmake "--color=" @@ -215088,14 +215541,13 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 89%] Built target mdrun-rotation-test +[ 89%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" @@ -215103,10 +215555,13 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/workflow/tests/workflow.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 90%] Built target mdrun-test +[ 89%] Built target mdrun-fep-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake "--color=" @@ -215114,47 +215569,42 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 90%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/selection/tests/toputils.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 89%] Built target mdrun-rotation-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/runner.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" -[ 90%] Built target mdrun-multisim-replex-equivalence-test -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" -[ 90%] Built target mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx 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"CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 92%] Built target mdrun-coordination-coupling-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 90%] Built target mdrun-coordination-coupling-test +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/box.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 90%] Built target mdrun-coordination-basic-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" @@ -215162,10 +215612,12 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/tpr.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 92%] Built target workflow-details-mpi-test +[ 90%] Built target mdrun-simulator-comparison-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" @@ -215175,9 +215627,8 @@ cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/gmxcalculator.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/version.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 92%] Built target mdrun-vsites-test +[ 90%] Built target mdrun-coordination-constraints-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" @@ -215186,7 +215637,7 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/bondtypes.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 93%] Built target workflow-details-test +[ 92%] Built target workflow-details-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/util/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" @@ -215194,12 +215645,10 @@ /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/util/tests/setup.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 93%] Built target mdrun-coordination-constraints-test +[ 93%] Built target selection-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" @@ -215207,8 +215656,15 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 93%] Built target mdrun-pull-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +[ 93%] Built target mdrun-vsites-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -215216,34 +215672,22 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/stopsignaler.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/system.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/particletype.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/util/tests/traits.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 94%] Built target gmxapi-mpi-test +[ 93%] Built target workflow-details-mpi-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/pbcholder.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/util/tests/traits.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 94%] Built target nblib-tpr-test +[ 93%] Built target mdrun-pull-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" @@ -215251,17 +215695,15 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/tests/analysisdata.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/nbkernelsystem.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c 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/build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/helpers.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/molecules.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 94%] Built target nblib-integrator-test +[ 93%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -215269,89 +215711,108 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. 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/build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/helpers.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/stopsignaler.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 94%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.cpp +[ 93%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/molecules.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/angle.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 93%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/system.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/simstate.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/tests/nbnxmsetup.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/system.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 94%] Built target mdrunutility-mpi-test +[ 93%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests/version.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem 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/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 94%] Built target mdrunutility-test +[ 94%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/listedtesthelpers.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/kernels.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 96%] Built target gmxapi-mpi-test +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/typetests.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/tests/arraydata.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/nblib/listed_forces/tests/calculator.cpp +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/tests/filenm.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 96%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/api -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 96%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/api/nblib/tests -I/build/reproducible-path/gromacs-2024.2/api/nblib/include -I/build/reproducible-path/gromacs-2024.2/api/nblib -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" 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../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 98%] Built target trajectoryanalysis-test +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/unionfind.cpp cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/testutils/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[100%] Built target nblib-setup-test +[ 97%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -215360,11 +215821,15 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[100%] Built target nblib-tests +[ 97%] Built target nblib-tests cd /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[100%] Built target nblib-listed-forces-test +[ 97%] Built target nblib-listed-forces-test +cd /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[100%] Built target trajectoryanalysis-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -215433,7 +215898,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1076363298 +1: Setting the LD random seed to -286425091 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -215456,10 +215921,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 190.2 +1: Time: 0.002 0.001 191.8 1: (ns/day) (hour/ns) -1: Performance: 513.014 0.047 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (187 ms) +1: Performance: 537.289 0.045 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (194 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -215491,7 +215956,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -28380329 +1: Setting the LD random seed to -1073807618 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -215514,10 +215979,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 187.2 +1: Time: 0.001 0.001 187.6 1: (ns/day) (hour/ns) -1: Performance: 748.191 0.032 -1: [ OK ] GmxApiTest.RunnerBasicMD (152 ms) +1: Performance: 845.626 0.028 +1: [ OK ] GmxApiTest.RunnerBasicMD (148 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -215553,7 +216018,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -1091306761 +1: Setting the LD random seed to -1610653969 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -215576,9 +216041,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 191.9 +1: Time: 0.002 0.001 191.1 1: (ns/day) (hour/ns) -1: Performance: 3495.664 0.007 +1: Performance: 3908.379 0.006 1: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -215596,10 +216061,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.2 +1: Time: 0.002 0.001 191.9 1: (ns/day) (hour/ns) -1: Performance: 3483.376 0.007 -1: [ OK ] GmxApiTest.RunnerReinitialize (153 ms) +1: Performance: 3863.677 0.006 +1: [ OK ] GmxApiTest.RunnerReinitialize (150 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -215631,7 +216096,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -631509313 +1: Setting the LD random seed to -37757319 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -215654,9 +216119,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 187.2 +1: Time: 0.001 0.001 186.9 1: (ns/day) (hour/ns) -1: Performance: 861.756 0.028 +1: Performance: 898.970 0.027 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -215695,11 +216160,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 192.4 +1: Time: 0.001 0.001 191.7 1: (ns/day) (hour/ns) -1: Performance: 895.935 0.027 +1: Performance: 916.034 0.026 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (153 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (149 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -215733,7 +216198,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -21680209 +1: Setting the LD random seed to -70516929 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -215755,13 +216220,13 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 18 % of the run time was spent in pair search, +1: NOTE: 11 % of the run time was spent in pair search, 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 190.0 +1: Time: 0.001 0.001 188.5 1: (ns/day) (hour/ns) -1: Performance: 1126.335 0.021 +1: Performance: 1327.934 0.018 1: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -215778,11 +216243,14 @@ 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: +1: NOTE: 12 % of the run time was spent in pair search, +1: you might want to increase nstlist (this has no effect on accuracy) +1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 185.9 +1: Time: 0.001 0.001 187.8 1: (ns/day) (hour/ns) -1: Performance: 637.360 0.038 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (153 ms) +1: Performance: 522.353 0.046 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (151 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -215801,7 +216269,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -73925875 +1: Setting the LD random seed to 1555912430 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -215820,17 +216288,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (142 ms) +1: [ OK ] GmxApiTest.SystemConstruction (139 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (943 ms total) +1: [----------] 9 tests from GmxApiTest (934 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (952 ms total) +1: [==========] 9 tests from 1 test suite ran. (943 ms total) 1: [ PASSED ] 9 tests. - 1/91 Test #1: GmxapiExternalInterfaceTests ................. Passed 1.14 sec + 1/91 Test #1: GmxapiExternalInterfaceTests ................. Passed 1.15 sec test 2 Start 2: GmxapiMpiTests @@ -215841,19 +216309,19 @@ 2: [----------] Global test environment set-up. 2: [----------] 13 tests from GmxApiTest 2: [ RUN ] GmxApiTest.AllContext -2: [ OK ] GmxApiTest.AllContext (7 ms) +2: [ OK ] GmxApiTest.AllContext (9 ms) 2: [ RUN ] GmxApiTest.NullContext 2: [ OK ] GmxApiTest.NullContext (0 ms) 2: [ RUN ] GmxApiTest.MpiWorldContext -2: [ OK ] GmxApiTest.MpiWorldContext (7 ms) +2: [ OK ] GmxApiTest.MpiWorldContext (8 ms) 2: [ RUN ] GmxApiTest.MpiSplitContext -2: [ OK ] GmxApiTest.MpiSplitContext (6 ms) +2: [ OK ] GmxApiTest.MpiSplitContext (7 ms) 2: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD -2: Setting the LD random seed to -537953577 -2: Setting the LD random seed to -555029252 -2: Generating 1-4 interactions: fudge = 0.5 +2: Setting the LD random seed to -334117 +2: Setting the LD random seed to -631777329 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -215864,21 +216332,23 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: Number of degrees of freedom in T-Coupling group System is 18.00 +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -215888,13 +216358,11 @@ 2: 2: There were 2 NOTEs 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: This run will generate roughly 0 Mb of data +2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -215902,9 +216370,9 @@ 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: +2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: @@ -215939,13 +216407,13 @@ 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.004 0.001 379.1 +2: Time: 0.004 0.001 377.1 2: (ns/day) (hour/ns) -2: Performance: 517.894 0.046 -2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (178 ms) +2: Performance: 511.285 0.047 +2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (188 ms) 2: [ RUN ] GmxApiTest.RunnerBasicMD -2: Setting the LD random seed to -1056770 -2: Setting the LD random seed to -1245940812 +2: Setting the LD random seed to 1039658615 +2: Setting the LD random seed to -1612793463 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -215971,9 +216439,9 @@ 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -216034,13 +216502,13 @@ 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.003 0.001 376.7 +2: Time: 0.003 0.001 376.1 2: (ns/day) (hour/ns) -2: Performance: 550.237 0.044 -2: [ OK ] GmxApiTest.RunnerBasicMD (167 ms) +2: Performance: 573.573 0.042 +2: [ OK ] GmxApiTest.RunnerBasicMD (164 ms) 2: [ RUN ] GmxApiTest.RunnerReinitialize -2: Setting the LD random seed to 1337942007 -2: Setting the LD random seed to -17825945 +2: Setting the LD random seed to 1044375293 +2: Setting the LD random seed to 1861155769 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -216056,8 +216524,6 @@ 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -216066,6 +216532,12 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -216078,13 +216550,9 @@ 2: 2: 2: -2: This run will generate roughly 0 Mb of data -2: 2: There were 2 NOTEs 2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' +2: This run will generate roughly 0 Mb of data 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -216092,14 +216560,9 @@ 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: -2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -216108,6 +216571,11 @@ 2: 2: 2: There were 2 NOTEs +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data @@ -216137,9 +216605,9 @@ 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.008 0.002 388.9 +2: Time: 0.008 0.002 389.1 2: (ns/day) (hour/ns) -2: Performance: 1710.520 0.014 +2: Performance: 1777.832 0.013 2: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -216153,18 +216621,18 @@ 2: 20 steps, 0.0 ps. 2: 2: Writing final coordinates. -2: [ OK ] GmxApiTest.RunnerReinitialize (168 ms) -2: [ RUN ] GmxApiTest.RunnerChainedMD 2: -2: NOTE: 15 % of the run time was spent communicating energies, +2: NOTE: 14 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.008 0.002 388.6 +2: Time: 0.008 0.002 389.6 2: (ns/day) (hour/ns) -2: Performance: 1711.801 0.014 -2: Setting the LD random seed to -81896201 -2: Setting the LD random seed to -650169674 +2: Performance: 1754.952 0.014 +2: [ OK ] GmxApiTest.RunnerReinitialize (165 ms) +2: [ RUN ] GmxApiTest.RunnerChainedMD +2: Setting the LD random seed to -1077035361 +2: Setting the LD random seed to 2139090207 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -216248,35 +216716,22 @@ 2: 2 steps, 0.0 ps. 2: 2: Writing final coordinates. -2: trr version: GMX_trn_file (single precision) -2: -2: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -2: Setting nsteps to 4 -2: -2: NOTE: 12 % of the run time was spent in domain decomposition, -2: 4 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) 2: -2: NOTE: 28 % of the run time was spent communicating energies, +2: NOTE: 26 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.004 0.001 377.3 +2: Time: 0.003 0.001 377.9 2: (ns/day) (hour/ns) -2: Performance: 495.824 0.048 +2: Performance: 547.895 0.044 +2: trr version: GMX_trn_file (single precision) +2: 2: trr version: GMX_trn_file (single precision) 2: 2: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -2: Setting nsteps to 4 2: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 -2: -2: Using 2 MPI processes -2: -2: Non-default thread affinity set, disabling internal thread affinity -2: -2: Using 2 OpenMP threads per MPI process -2: +2: Setting nsteps to 4 +2: Setting nsteps to 4 2: Input file: 2: Run start step 0 2: Run start time 0 ps @@ -216311,26 +216766,35 @@ 2: Run end step 4 2: Run end time 0.0078125 ps 2: +2: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 +2: +2: Using 2 MPI processes +2: +2: Non-default thread affinity set, disabling internal thread affinity +2: +2: Using 2 OpenMP threads per MPI process +2: 2: starting mdrun 'Water and methane' 2: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 2: 2: Writing final coordinates. 2: -2: -2: NOTE: 30 % of the run time was spent communicating energies, +2: NOTE: 29 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.003 0.001 379.2 +2: Time: 0.003 0.001 381.8 2: (ns/day) (hour/ns) -2: Performance: 574.737 0.042 +2: Performance: 637.456 0.038 +2: 2: -2: [ OK ] GmxApiTest.RunnerChainedMD (164 ms) +2: [ OK ] GmxApiTest.RunnerChainedMD (162 ms) 2: [ RUN ] GmxApiTest.Status 2: [ OK ] GmxApiTest.Status (0 ms) 2: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient -2: Setting the LD random seed to -35783746 -2: Setting the LD random seed to -77396 +2: Setting the LD random seed to 1458499582 +2: Setting the LD random seed to -1074003971 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -216344,14 +216808,17 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' +2: NOTE 1 [file spc_and_methane.top, line 33]: +2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +2: the time step of 2.0e-03 ps. +2: Maybe you forgot to change the constraints mdp option. 2: -2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -216359,13 +216826,6 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: -2: NOTE 1 [file spc_and_methane.top, line 33]: -2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -2: the time step of 2.0e-03 ps. -2: Maybe you forgot to change the constraints mdp option. -2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: @@ -216376,15 +216836,19 @@ 2: 2: There were 2 NOTEs 2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -216418,22 +216882,22 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 7.5%. -2: The balanceable part of the MD step is 20%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 1.5%. +2: Average load imbalance: 10.2%. +2: The balanceable part of the MD step is 19%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 2.0%. 2: 2: -2: NOTE: 25 % of the run time was spent in domain decomposition, -2: 11 % of the run time was spent in pair search, +2: NOTE: 27 % of the run time was spent in domain decomposition, +2: 10 % of the run time was spent in pair search, 2: you might want to increase nstlist (this has no effect on accuracy) 2: -2: NOTE: 18 % of the run time was spent communicating energies, +2: NOTE: 17 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.005 0.001 385.1 +2: Time: 0.006 0.001 386.3 2: (ns/day) (hour/ns) -2: Performance: 592.143 0.041 +2: Performance: 582.974 0.041 2: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -216451,29 +216915,29 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 5.9%. +2: Average load imbalance: 3.7%. 2: The balanceable part of the MD step is 17%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 1.0%. +2: Part of the total run time spent waiting due to load imbalance: 0.6%. 2: 2: 2: NOTE: 18 % of the run time was spent in domain decomposition, 2: 8 % of the run time was spent in pair search, 2: you might want to increase nstlist (this has no effect on accuracy) 2: -2: NOTE: 24 % of the run time was spent communicating energies, +2: NOTE: 25 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.003 0.001 375.9 +2: Time: 0.003 0.001 376.4 2: (ns/day) (hour/ns) -2: Performance: 363.201 0.066 -2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (170 ms) +2: Performance: 380.788 0.063 +2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (169 ms) 2: [ RUN ] GmxApiTest.SystemConstruction -2: Setting the LD random seed to 501970606 -2: Setting the LD random seed to 971757539 -2: Generating 1-4 interactions: fudge = 0.5 +2: Setting the LD random seed to -1096818819 +2: Setting the LD random seed to -35245473 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -216486,11 +216950,19 @@ 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: Excluding 2 bonded neighbours molecule type 'SOL' +2: NOTE 1 [file spc_and_methane.top, line 33]: +2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +2: the time step of 2.0e-03 ps. +2: Maybe you forgot to change the constraints mdp option. 2: -2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: Number of degrees of freedom in T-Coupling group System is 18.00 +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: @@ -216500,14 +216972,6 @@ 2: 2: This run will generate roughly 0 Mb of data 2: -2: NOTE 1 [file spc_and_methane.top, line 33]: -2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -2: the time step of 2.0e-03 ps. -2: Maybe you forgot to change the constraints mdp option. -2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -216522,17 +216986,9 @@ 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: @@ -216541,17 +216997,25 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.SystemConstruction (152 ms) +2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: [ OK ] GmxApiTest.SystemConstruction (151 ms) 2: [ RUN ] GmxApiTest.SaneVersionComparisons 2: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 2: [ RUN ] GmxApiTest.VersionNamed0_1_Features 2: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -2: [----------] 13 tests from GmxApiTest (1025 ms total) +2: [----------] 13 tests from GmxApiTest (1028 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 13 tests from 1 test suite ran. (1035 ms total) +2: [==========] 13 tests from 1 test suite ran. (1040 ms total) 2: [ PASSED ] 13 tests. - 2/91 Test #2: GmxapiMpiTests ............................... Passed 1.24 sec + 2/91 Test #2: GmxapiMpiTests ............................... Passed 1.25 sec test 3 Start 3: GmxapiInternalInterfaceTests @@ -216579,7 +217043,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -1211204097 +3: Setting the LD random seed to 2145892347 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -216598,7 +217062,7 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (177 ms) +3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (181 ms) 3: [ RUN ] GmxApiTest.CreateApiWorkflow 3: Generating 1-4 interactions: fudge = 0.5 3: @@ -216617,7 +217081,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -12595249 +3: Setting the LD random seed to 2111811063 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -216636,11 +217100,11 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.CreateApiWorkflow (141 ms) -3: [----------] 2 tests from GmxApiTest (319 ms total) +3: [ OK ] GmxApiTest.CreateApiWorkflow (142 ms) +3: [----------] 2 tests from GmxApiTest (324 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 2 tests from 1 test suite ran. (327 ms total) +3: [==========] 2 tests from 1 test suite ran. (334 ms total) 3: [ PASSED ] 2 tests. 3/91 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.53 sec test 4 @@ -216653,8 +217117,8 @@ 4: [----------] Global test environment set-up. 4: [----------] 2 tests from GmxApiTest 4: [ RUN ] GmxApiTest.BuildApiWorkflowImpl -4: Setting the LD random seed to -1073741825 -4: Setting the LD random seed to -816091279 +4: Setting the LD random seed to -872432131 +4: Setting the LD random seed to -877675267 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -216668,6 +217132,12 @@ 4: 4: Excluding 3 bonded neighbours molecule type 'methane' 4: +4: Generated 331705 of the 331705 1-4 parameter combinations +4: +4: Excluding 2 bonded neighbours molecule type 'SOL' +4: +4: Excluding 3 bonded neighbours molecule type 'methane' +4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -216676,16 +217146,14 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: +4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. 4: 4: 4: -4: There were 2 NOTEs -4: -4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 4: 4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -216694,11 +217162,7 @@ 4: 4: This run will generate roughly 0 Mb of data 4: -4: Generated 331705 of the 331705 1-4 parameter combinations -4: -4: Excluding 2 bonded neighbours molecule type 'SOL' -4: -4: Excluding 3 bonded neighbours molecule type 'methane' +4: There were 2 NOTEs 4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -216710,6 +217174,12 @@ 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: +4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: +4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: +4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. @@ -216718,17 +217188,11 @@ 4: 4: There were 2 NOTEs 4: -4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -4: -4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -4: -4: Note that mdrun will redetermine rlist based on the actual pair-list setup -4: 4: This run will generate roughly 0 Mb of data -4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (170 ms) +4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (190 ms) 4: [ RUN ] GmxApiTest.CreateApiWorkflow -4: Setting the LD random seed to -1241587846 -4: Setting the LD random seed to -290586894 +4: Setting the LD random seed to -1090781269 +4: Setting the LD random seed to -301989905 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -216742,14 +217206,6 @@ 4: 4: Excluding 3 bonded neighbours molecule type 'methane' 4: -4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -4: -4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -4: -4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -4: -4: Note that mdrun will redetermine rlist based on the actual pair-list setup -4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: 4: Excluding 2 bonded neighbours molecule type 'SOL' @@ -216762,16 +217218,24 @@ 4: the time step of 2.0e-03 ps. 4: Maybe you forgot to change the constraints mdp option. 4: +4: +4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: +4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: +4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: +4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: +4: This run will generate roughly 0 Mb of data +4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. 4: 4: 4: -4: This run will generate roughly 0 Mb of data -4: 4: There were 2 NOTEs 4: 4: NOTE 1 [file spc_and_methane.top, line 33]: @@ -216790,22 +217254,22 @@ 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: +4: This run will generate roughly 0 Mb of data +4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. 4: 4: 4: -4: This run will generate roughly 0 Mb of data -4: 4: There were 2 NOTEs 4: [ OK ] GmxApiTest.CreateApiWorkflow (149 ms) -4: [----------] 2 tests from GmxApiTest (320 ms total) +4: [----------] 2 tests from GmxApiTest (340 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 2 tests from 1 test suite ran. (326 ms total) +4: [==========] 2 tests from 1 test suite ran. (351 ms total) 4: [ PASSED ] 2 tests. - 4/91 Test #4: GmxapiInternalsMpiTests ...................... Passed 0.51 sec + 4/91 Test #4: GmxapiInternalsMpiTests ...................... Passed 0.56 sec test 5 Start 5: NbLibListedForcesTests @@ -216830,8 +217294,8 @@ 5: [ RUN ] NBlibTest.EndToEndListedComparison 5: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 5: [ RUN ] NBlibTest.shiftForcesAreCorrect -5: [ OK ] NBlibTest.shiftForcesAreCorrect (11 ms) -5: [----------] 8 tests from NBlibTest (12 ms total) +5: [ OK ] NBlibTest.shiftForcesAreCorrect (29 ms) +5: [----------] 8 tests from NBlibTest (30 ms total) 5: 5: [----------] 1 test from Kernels 5: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -216871,7 +217335,7 @@ 5: [ OK ] TwoCenter.ListedForcesMorseBondTest (0 ms) 5: [ RUN ] TwoCenter.ListedForcesFeneBondTest 5: [ OK ] TwoCenter.ListedForcesFeneBondTest (0 ms) -5: [----------] 5 tests from TwoCenter (1 ms total) +5: [----------] 5 tests from TwoCenter (0 ms total) 5: 5: [----------] 5 tests from ListedExampleData 5: [ RUN ] ListedExampleData.ComputeHarmonicBondForces @@ -216888,8 +217352,8 @@ 5: 5: [----------] 1 test from LinearChainDataFixture 5: [ RUN ] LinearChainDataFixture.Multithreading -5: [ OK ] LinearChainDataFixture.Multithreading (16 ms) -5: [----------] 1 test from LinearChainDataFixture (16 ms total) +5: [ OK ] LinearChainDataFixture.Multithreading (1 ms) +5: [----------] 1 test from LinearChainDataFixture (1 ms total) 5: 5: [----------] 2 tests from ListedShims 5: [ RUN ] ListedShims.ParameterConversion @@ -216969,9 +217433,9 @@ 5: [----------] 1 test from ListedTransformations (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 44 tests from 22 test suites ran. (31 ms total) +5: [==========] 44 tests from 22 test suites ran. (34 ms total) 5: [ PASSED ] 44 tests. - 5/91 Test #5: NbLibListedForcesTests ....................... Passed 0.23 sec + 5/91 Test #5: NbLibListedForcesTests ....................... Passed 0.25 sec test 6 Start 6: NbLibSamplesTestArgon @@ -217044,7 +217508,7 @@ 8: [----------] Global test environment tear-down 8: [==========] 16 tests from 2 test suites ran. (0 ms total) 8: [ PASSED ] 16 tests. - 8/91 Test #8: NbLibUtilTests ............................... Passed 0.20 sec + 8/91 Test #8: NbLibUtilTests ............................... Passed 0.21 sec test 9 Start 9: NbLibSetupTests @@ -217138,7 +217602,7 @@ 9: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 9: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 9: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -9: [----------] 41 tests from NBlibTest (1 ms total) +9: [----------] 41 tests from NBlibTest (3 ms total) 9: 9: [----------] 15 tests from NbnxmSetupTest 9: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -217179,9 +217643,9 @@ 9: [----------] 1 test from VirialsTest (0 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 57 tests from 3 test suites ran. (2 ms total) +9: [==========] 57 tests from 3 test suites ran. (4 ms total) 9: [ PASSED ] 57 tests. - 9/91 Test #9: NbLibSetupTests .............................. Passed 0.16 sec + 9/91 Test #9: NbLibSetupTests .............................. Passed 0.22 sec test 10 Start 10: NbLibTprTests @@ -217268,7 +217732,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.Spc2Reads (9 ms) +10: [ OK ] TprReaderTest.Spc2Reads (7 ms) 10: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -217302,7 +217766,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (8 ms) +10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (6 ms) 10: [ RUN ] TprReaderTest.FCfromTprDataWorks 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -217336,13 +217800,13 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.FCfromTprDataWorks (6 ms) -10: [----------] 4 tests from TprReaderTest (33 ms total) +10: [ OK ] TprReaderTest.FCfromTprDataWorks (7 ms) +10: [----------] 4 tests from TprReaderTest (30 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 4 tests from 1 test suite ran. (41 ms total) +10: [==========] 4 tests from 1 test suite ran. (40 ms total) 10: [ PASSED ] 4 tests. -10/91 Test #10: NbLibTprTests ................................ Passed 0.24 sec +10/91 Test #10: NbLibTprTests ................................ Passed 0.25 sec test 11 Start 11: NbLibIntegrationTests @@ -217353,7 +217817,7 @@ 11: [----------] Global test environment set-up. 11: [----------] 20 tests from NBlibTest 11: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute -11: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) +11: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (1 ms) 11: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 11: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 11: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect @@ -217392,12 +217856,12 @@ 11: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 11: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -11: [----------] 20 tests from NBlibTest (8 ms total) +11: [----------] 20 tests from NBlibTest (9 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 20 tests from 1 test suite ran. (8 ms total) +11: [==========] 20 tests from 1 test suite ran. (9 ms total) 11: [ PASSED ] 20 tests. -11/91 Test #11: NbLibIntegrationTests ........................ Passed 0.21 sec +11/91 Test #11: NbLibIntegrationTests ........................ Passed 0.22 sec test 12 Start 12: NbLibIntegratorTests @@ -217414,7 +217878,7 @@ 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/91 Test #12: NbLibIntegratorTests ......................... Passed 0.19 sec +12/91 Test #12: NbLibIntegratorTests ......................... Passed 0.21 sec test 13 Start 13: TestUtilsUnitTests @@ -217515,7 +217979,7 @@ 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -13: [----------] 34 tests from ReferenceDataTest (6 ms total) +13: [----------] 34 tests from ReferenceDataTest (7 ms total) 13: 13: [----------] 7 tests from FloatingPointDifferenceTest 13: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -217554,7 +218018,7 @@ 13: [ OK ] XvgTests.CheckExtra (0 ms) 13: [ RUN ] XvgTests.ReadIncorrect 13: [ OK ] XvgTests.ReadIncorrect (0 ms) -13: [----------] 4 tests from XvgTests (2 ms total) +13: [----------] 4 tests from XvgTests (1 ms total) 13: 13: [----------] Global test environment tear-down 13: [==========] 59 tests from 5 test suites ran. (12 ms total) @@ -217576,7 +218040,7 @@ 14: [----------] Global test environment tear-down 14: [==========] 1 test from 1 test suite ran. (0 ms total) 14: [ PASSED ] 1 test. -14/91 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.17 sec +14/91 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.21 sec test 15 Start 15: UtilityUnitTests @@ -218272,7 +218736,7 @@ 15: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 15: [ RUN ] LoggerTest.LogsToStreamAndFile 15: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -15: [----------] 7 tests from LoggerTest (0 ms total) +15: [----------] 7 tests from LoggerTest (1 ms total) 15: 15: [----------] 7 tests from MessageStringCollectorTest 15: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -218453,7 +218917,7 @@ 15: [ OK ] TextWriterTest.TracksNewlines (0 ms) 15: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 15: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) -15: [----------] 6 tests from TextWriterTest (1 ms total) +15: [----------] 6 tests from TextWriterTest (0 ms total) 15: 15: [----------] 1 test from TypeTraitsTest 15: [ RUN ] TypeTraitsTest.IsIntegralConstant @@ -218572,7 +219036,7 @@ 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 400 tests from 62 test suites ran. (10 ms total) +15: [==========] 400 tests from 62 test suites ran. (11 ms total) 15: [ PASSED ] 400 tests. 15: 15: YOU HAVE 1 DISABLED TEST @@ -218596,7 +219060,7 @@ 16: [----------] Global test environment tear-down 16: [==========] 2 tests from 1 test suite ran. (0 ms total) 16: [ PASSED ] 2 tests. -16/91 Test #16: UtilityMpiUnitTests .......................... Passed 0.18 sec +16/91 Test #16: UtilityMpiUnitTests .......................... Passed 0.21 sec test 17 Start 17: GmxlibTests @@ -218750,7 +219214,7 @@ 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -17: [----------] 72 tests from NBInteraction/NonbondedFepTest (12 ms total) +17: [----------] 72 tests from NBInteraction/NonbondedFepTest (14 ms total) 17: 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -218765,10 +219229,10 @@ 17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) +17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 78 tests from 2 test suites ran. (13 ms total) +17: [==========] 78 tests from 2 test suites ran. (16 ms total) 17: [ PASSED ] 78 tests. 17/91 Test #17: GmxlibTests .................................. Passed 0.23 sec test 18 @@ -218937,13 +219401,13 @@ 18: [----------] 11 tests from WithParameters/EnergyOutputTest 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 18: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (2 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 18: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 18: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 @@ -218954,13 +219418,13 @@ 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 18: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 18: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 18: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 18: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) @@ -219112,7 +219576,7 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 @@ -219124,16 +219588,16 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -18: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) +18: [----------] 16 tests from WithParameters/LeapFrogTest (13 ms total) 18: 18: [----------] 140 tests from Cubic/ParrRahmTest 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -219699,7 +220163,7 @@ 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Rectilinear/ParrRahmTest (4 ms total) +18: [----------] 140 tests from Rectilinear/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -219982,7 +220446,7 @@ 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (5 ms total) +18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (4 ms total) 18: 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -220548,7 +221012,7 @@ 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from TruncOct/ParrRahmTest (4 ms total) +18: [----------] 140 tests from TruncOct/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from Other/ParrRahmTest 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -220831,7 +221295,7 @@ 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Other/ParrRahmTest (5 ms total) +18: [----------] 140 tests from Other/ParrRahmTest (4 ms total) 18: 18: [----------] 13 tests from WithParameters/SettleTest 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -220863,9 +221327,9 @@ 18: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 999 tests from 25 test suites ran. (84 ms total) +18: [==========] 999 tests from 25 test suites ran. (87 ms total) 18: [ PASSED ] 999 tests. -18/91 Test #18: MdlibUnitTest ................................ Passed 0.37 sec +18/91 Test #18: MdlibUnitTest ................................ Passed 0.38 sec test 19 Start 19: AwhTest @@ -220890,15 +221354,15 @@ 19: 19: [----------] 1 test from biasGridTest 19: [ RUN ] biasGridTest.neighborhood -19: [ OK ] biasGridTest.neighborhood (1 ms) -19: [----------] 1 test from biasGridTest (1 ms total) +19: [ OK ] biasGridTest.neighborhood (2 ms) +19: [----------] 1 test from biasGridTest (2 ms total) 19: 19: [----------] 2 tests from BiasFepLambdaStateTest 19: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (3 ms) +19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (4 ms) 19: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 19: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -19: [----------] 2 tests from BiasFepLambdaStateTest (4 ms total) +19: [----------] 2 tests from BiasFepLambdaStateTest (5 ms total) 19: 19: [----------] 8 tests from WithParameters/BiasTest 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -220917,7 +221381,7 @@ 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -19: [----------] 8 tests from WithParameters/BiasTest (6 ms total) +19: [----------] 8 tests from WithParameters/BiasTest (8 ms total) 19: 19: [----------] 2 tests from WithParameters/BiasStateTest 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -220933,14 +221397,14 @@ 19: 19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (7 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (8 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (6 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (8 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (5 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (7 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (5 ms) -19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (25 ms total) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (6 ms) +19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (32 ms total) 19: 19: [----------] 3 tests from WithParameters/FrictionMetricTest 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -220948,11 +221412,11 @@ 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (14 ms) -19: [----------] 3 tests from WithParameters/FrictionMetricTest (17 ms total) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (15 ms) +19: [----------] 3 tests from WithParameters/FrictionMetricTest (18 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 25 tests from 9 test suites ran. (58 ms total) +19: [==========] 25 tests from 9 test suites ran. (69 ms total) 19: [ PASSED ] 25 tests. 19/91 Test #19: AwhTest ...................................... Passed 0.28 sec test 20 @@ -221059,7 +221523,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -21: Setting the LD random seed to -1233421162 +21: Setting the LD random seed to -1493768201 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -221070,7 +221534,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (5 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (6 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -221095,7 +221559,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -21: Setting the LD random seed to -1090519042 +21: Setting the LD random seed to -281025053 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -221106,7 +221570,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (4 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (6 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -221131,7 +221595,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -21: Setting the LD random seed to -1096813617 +21: Setting the LD random seed to 1400749901 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -221142,7 +221606,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (4 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (5 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -221167,7 +221631,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -21: Setting the LD random seed to -613425164 +21: Setting the LD random seed to -8650839 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -221187,7 +221651,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (14 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (16 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -221223,7 +221687,7 @@ 21: There were 5 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -21: Setting the LD random seed to -1363279873 +21: Setting the LD random seed to -1820329478 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -221245,7 +221709,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (13 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (15 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -221269,7 +221733,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -21: Setting the LD random seed to -1543685123 +21: Setting the LD random seed to -8397909 21: 21: Generated 3 of the 6 non-bonded parameter combinations 21: @@ -221282,7 +221746,7 @@ 21: 21: This run will generate roughly 0 Mb of data 21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (4 ms) -21: [----------] 7 tests from QMMMTopologyPreprocessorTest (46 ms total) +21: [----------] 7 tests from QMMMTopologyPreprocessorTest (55 ms total) 21: 21: [----------] 9 tests from QMMMOptionsTest 21: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -221316,7 +221780,7 @@ 21: [----------] 1 test from QMMMTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 21 tests from 5 test suites ran. (48 ms total) +21: [==========] 21 tests from 5 test suites ran. (58 ms total) 21: [ PASSED ] 21 tests. 21/91 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.26 sec test 22 @@ -221352,7 +221816,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -22: Setting the LD random seed to -1069073 +22: Setting the LD random seed to -709492761 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -221363,7 +221827,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (4 ms) +22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (8 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -221388,7 +221852,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -22: Setting the LD random seed to 2062956509 +22: Setting the LD random seed to -33890621 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -221399,7 +221863,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (5 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (10 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -221424,7 +221888,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -22: Setting the LD random seed to 2147335323 +22: Setting the LD random seed to -538714151 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -221435,7 +221899,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (4 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (8 ms) 22: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -221460,7 +221924,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -22: Setting the LD random seed to -1511800834 +22: Setting the LD random seed to -42737840 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -221471,8 +221935,8 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (4 ms) -22: [----------] 4 tests from ColvarsPreProcessorTest (19 ms total) +22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (6 ms) +22: [----------] 4 tests from ColvarsPreProcessorTest (34 ms total) 22: 22: [----------] 1 test from ColvarsTest 22: [ RUN ] ColvarsTest.ForceProviderLackingInputThrows @@ -221512,7 +221976,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -22: Setting the LD random seed to -1217757377 +22: Setting the LD random seed to -26289 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -221523,8 +221987,8 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (3 ms) -22: [----------] 5 tests from ColvarsOptionsTest (4 ms total) +22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms) +22: [----------] 5 tests from ColvarsOptionsTest (6 ms total) 22: 22: [----------] 5 tests from ColvarsForceProviderTest 22: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -221553,7 +222017,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -22: Setting the LD random seed to 2144761707 +22: Setting the LD random seed to -1078202531 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -221564,7 +222028,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.SimpleInputs (8 ms) +22: [ OK ] ColvarsForceProviderTest.SimpleInputs (5 ms) 22: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -221589,7 +222053,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -22: Setting the LD random seed to -34179092 +22: Setting the LD random seed to 1927271903 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -221600,7 +222064,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (7 ms) +22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -221625,7 +222089,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -22: Setting the LD random seed to -8669223 +22: Setting the LD random seed to -4202499 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -221636,7 +222100,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (26 ms) +22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (9 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -221661,7 +222125,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -22: Setting the LD random seed to 880099263 +22: Setting the LD random seed to -1076899843 22: 22: Generated 2211 of the 2211 non-bonded parameter combinations 22: @@ -221681,13 +222145,13 @@ 22: Note that mdrun will redetermine rlist based on the actual pair-list setup 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (17 ms) -22: [----------] 5 tests from ColvarsForceProviderTest (60 ms total) +22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (26 ms) +22: [----------] 5 tests from ColvarsForceProviderTest (46 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 15 tests from 4 test suites ran. (85 ms total) +22: [==========] 15 tests from 4 test suites ran. (87 ms total) 22: [ PASSED ] 15 tests. -22/91 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.27 sec +22/91 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.29 sec test 23 Start 23: AppliedForcesUnitTest @@ -221708,7 +222172,7 @@ 23: [----------] Global test environment tear-down 23: [==========] 3 tests from 1 test suite ran. (0 ms total) 23: [ PASSED ] 3 tests. -23/91 Test #23: AppliedForcesUnitTest ........................ Passed 0.18 sec +23/91 Test #23: AppliedForcesUnitTest ........................ Passed 0.21 sec test 24 Start 24: ListedForcesTest @@ -221725,7 +222189,7 @@ 24: [ RUN ] Bond/ListedForcesTest.Ifunc/2 24: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 24: [ RUN ] Bond/ListedForcesTest.Ifunc/3 -24: [ OK ] Bond/ListedForcesTest.Ifunc/3 (1 ms) +24: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) 24: [ RUN ] Bond/ListedForcesTest.Ifunc/4 24: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) 24: [ RUN ] Bond/ListedForcesTest.Ifunc/5 @@ -221835,7 +222299,7 @@ 24: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/32 24: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -24: [----------] 33 tests from Angle/ListedForcesTest (6 ms total) +24: [----------] 33 tests from Angle/ListedForcesTest (8 ms total) 24: 24: [----------] 18 tests from Dihedral/ListedForcesTest 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -221874,7 +222338,7 @@ 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -24: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) +24: [----------] 18 tests from Dihedral/ListedForcesTest (4 ms total) 24: 24: [----------] 12 tests from Polarize/ListedForcesTest 24: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -221940,7 +222404,7 @@ 24: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 24: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -24: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) +24: [----------] 18 tests from Restraints/ListedForcesTest (4 ms total) 24: 24: [----------] 3 tests from BondZeroLength/ListedForcesTest 24: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -222009,9 +222473,9 @@ 24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 132 tests from 9 test suites ran. (25 ms total) +24: [==========] 132 tests from 9 test suites ran. (30 ms total) 24: [ PASSED ] 132 tests. -24/91 Test #24: ListedForcesTest ............................. Passed 0.22 sec +24/91 Test #24: ListedForcesTest ............................. Passed 0.24 sec test 25 Start 25: NbnxmTests @@ -222065,11 +222529,11 @@ 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (11 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (9 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (8 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (9 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (6 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (7 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom 25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (7 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom @@ -222105,7 +222569,7 @@ 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (6 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (5 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (6 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (5 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom @@ -222113,23 +222577,23 @@ 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (5 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (5 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (5 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (2 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom @@ -222180,7 +222644,7 @@ 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) -25: [----------] 60 tests from NbnxmKernelTest (148 ms total) +25: [----------] 60 tests from NbnxmKernelTest (153 ms total) 25: 25: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 25: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -222190,9 +222654,9 @@ 25: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 80 tests from 3 test suites ran. (149 ms total) +25: [==========] 80 tests from 3 test suites ran. (154 ms total) 25: [ PASSED ] 80 tests. -25/91 Test #25: NbnxmTests ................................... Passed 0.39 sec +25/91 Test #25: NbnxmTests ................................... Passed 0.37 sec test 26 Start 26: CommandLineUnitTests @@ -222207,8 +222671,8 @@ 26: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 26: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 26: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -26: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -26: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) +26: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) +26: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total) 26: 26: [----------] 7 tests from CommandLineHelpWriterTest 26: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -222225,7 +222689,7 @@ 26: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 26: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 26: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -26: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) +26: [----------] 7 tests from CommandLineHelpWriterTest (2 ms total) 26: 26: [----------] 6 tests from CommandLineModuleManagerTest 26: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -222240,7 +222704,7 @@ 26: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 26: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 26: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) -26: [----------] 6 tests from CommandLineModuleManagerTest (0 ms total) +26: [----------] 6 tests from CommandLineModuleManagerTest (1 ms total) 26: 26: [----------] 13 tests from CommandLineParserTest 26: [ RUN ] CommandLineParserTest.HandlesSingleValues @@ -222269,7 +222733,7 @@ 26: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 26: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 26: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) -26: [----------] 13 tests from CommandLineParserTest (0 ms total) +26: [----------] 13 tests from CommandLineParserTest (1 ms total) 26: 26: [----------] 6 tests from CommandLineProgramContextTest 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -222341,12 +222805,12 @@ 26: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 26: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 26: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -26: [----------] 22 tests from ParseCommonArgsTest (1 ms total) +26: [----------] 22 tests from ParseCommonArgsTest (3 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 60 tests from 7 test suites ran. (4 ms total) +26: [==========] 60 tests from 7 test suites ran. (11 ms total) 26: [ PASSED ] 60 tests. -26/91 Test #26: CommandLineUnitTests ......................... Passed 0.19 sec +26/91 Test #26: CommandLineUnitTests ......................... Passed 0.22 sec test 27 Start 27: DomDecTests @@ -222382,7 +222846,7 @@ 27: [----------] Global test environment tear-down 27: [==========] 9 tests from 2 test suites ran. (0 ms total) 27: [ PASSED ] 9 tests. -27/91 Test #27: DomDecTests .................................. Passed 0.22 sec +27/91 Test #27: DomDecTests .................................. Passed 0.21 sec test 28 Start 28: DomDecMpiTests @@ -222405,7 +222869,7 @@ 28: [----------] Global test environment tear-down 28: [==========] 4 tests from 1 test suite ran. (0 ms total) 28: [ PASSED ] 4 tests. -28/91 Test #28: DomDecMpiTests ............................... Passed 0.22 sec +28/91 Test #28: DomDecMpiTests ............................... Passed 0.23 sec test 29 Start 29: EwaldUnitTests @@ -222447,7 +222911,7 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread @@ -222481,9 +222945,9 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -222499,9 +222963,9 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -222515,7 +222979,7 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread @@ -222569,7 +223033,7 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread @@ -222646,7 +223110,7 @@ 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -29: [----------] 108 tests from Pme_SplineAndSpreadTest (93 ms total) +29: [----------] 108 tests from Pme_SplineAndSpreadTest (102 ms total) 29: 29: [----------] 64 tests from Pme_SolveTest 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -223592,27 +224056,27 @@ 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 @@ -223620,7 +224084,7 @@ 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 @@ -223630,17 +224094,17 @@ 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (23 ms total) +29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (22 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 407 tests from 9 test suites ran. (147 ms total) +29: [==========] 407 tests from 9 test suites ran. (155 ms total) 29: [ PASSED ] 311 tests. 29: [ SKIPPED ] 96 tests, listed below: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -223739,7 +224203,7 @@ 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -29/91 Test #29: EwaldUnitTests ............................... Passed 0.37 sec +29/91 Test #29: EwaldUnitTests ............................... Passed 0.38 sec test 30 Start 30: FFTUnitTests @@ -223750,10 +224214,10 @@ 30: [----------] Global test environment set-up. 30: [----------] 2 tests from ManyFFTTest 30: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -30: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (6 ms) +30: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (5 ms) 30: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -30: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (8 ms) -30: [----------] 2 tests from ManyFFTTest (15 ms total) +30: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (6 ms) +30: [----------] 2 tests from ManyFFTTest (13 ms total) 30: 30: [----------] 1 test from FFTTest 30: [ RUN ] FFTTest.Real2DLength18_15Test @@ -223781,17 +224245,17 @@ 30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (3 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (4 ms) -30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (14 ms total) +30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (13 ms total) 30: 30: [----------] 2 tests from Works/ParameterizedFFTTest3D 30: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -30: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) +30: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) 30: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 30: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) 30: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 15 tests from 4 test suites ran. (35 ms total) +30: [==========] 15 tests from 4 test suites ran. (32 ms total) 30: [ PASSED ] 15 tests. 30/91 Test #30: FFTUnitTests ................................. Passed 0.24 sec test 31 @@ -224019,10 +224483,10 @@ 32: [ RUN ] HardwareTopologyTest.HwlocExecute 32: [ OK ] HardwareTopologyTest.HwlocExecute (8 ms) 32: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -32: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (8 ms) +32: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (6 ms) 32: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -32: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (7 ms) -32: [----------] 4 tests from HardwareTopologyTest (33 ms total) +32: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (6 ms) +32: [----------] 4 tests from HardwareTopologyTest (30 ms total) 32: 32: [----------] 1 test from DevicesManagerTest 32: [ RUN ] DevicesManagerTest.Serialization @@ -224031,7 +224495,7 @@ 32: 32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (2 ms) +32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -224039,8 +224503,8 @@ 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 -32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (1 ms) -32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (6 ms total) +32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) +32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (4 ms total) 32: 32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 @@ -224048,19 +224512,19 @@ 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 -32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (1 ms) +32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 -32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (5 ms total) +32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (1 ms) +32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total) 32: 32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 32: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 32: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 32: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 32: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (2 ms total) +32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 32: 32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 32: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 @@ -224078,9 +224542,9 @@ 32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 9 test suites ran. (54 ms total) +32: [==========] 21 tests from 9 test suites ran. (47 ms total) 32: [ PASSED ] 21 tests. -32/91 Test #32: HardwareUnitTests ............................ Passed 0.26 sec +32/91 Test #32: HardwareUnitTests ............................ Passed 0.25 sec test 33 Start 33: MathUnitTests @@ -224179,9 +224643,9 @@ 33: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 33: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -33: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (32 ms) +33: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (28 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -33: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (23 ms) +33: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (20 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 33: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -224190,7 +224654,7 @@ 33: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 33: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 33: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -33: [----------] 14 tests from DensitySimilarityTest (58 ms total) +33: [----------] 14 tests from DensitySimilarityTest (52 ms total) 33: 33: [----------] 6 tests from StructureSimilarityTest 33: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -224473,10 +224937,10 @@ 33: 33: [----------] 2 tests from NelderMead 33: [ RUN ] NelderMead.Optimizes2DFunctionCorrectly -33: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (17 ms) +33: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (16 ms) 33: [ RUN ] NelderMead.Optimizes3DFunctorCorrectly 33: [ OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms) -33: [----------] 2 tests from NelderMead (17 ms total) +33: [----------] 2 tests from NelderMead (16 ms total) 33: 33: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator 33: [ RUN ] PaddedVectorTest/0.DefaultConstructorWorks @@ -224812,9 +225276,9 @@ 33: [----------] 40 tests from RVecTest (0 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 304 tests from 38 test suites ran. (80 ms total) +33: [==========] 304 tests from 38 test suites ran. (71 ms total) 33: [ PASSED ] 304 tests. -33/91 Test #33: MathUnitTests ................................ Passed 0.31 sec +33/91 Test #33: MathUnitTests ................................ Passed 0.29 sec test 34 Start 34: MdrunUtilityUnitTests @@ -224871,12 +225335,12 @@ 34: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 34: NOTE: Affinity setting for 1/2 threads failed. 34: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -34: [----------] 17 tests from ThreadAffinityTest (3 ms total) +34: [----------] 17 tests from ThreadAffinityTest (4 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 21 tests from 2 test suites ran. (3 ms total) +34: [==========] 21 tests from 2 test suites ran. (4 ms total) 34: [ PASSED ] 21 tests. -34/91 Test #34: MdrunUtilityUnitTests ........................ Passed 0.22 sec +34/91 Test #34: MdrunUtilityUnitTests ........................ Passed 0.20 sec test 35 Start 35: MdrunUtilityMpiUnitTests @@ -224918,7 +225382,7 @@ 35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (3 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 13 tests from 2 test suites ran. (5 ms total) +35: [==========] 13 tests from 2 test suites ran. (7 ms total) 35: [ PASSED ] 13 tests. 35/91 Test #35: MdrunUtilityMpiUnitTests ..................... Passed 0.22 sec test 36 @@ -225050,10 +225514,10 @@ 37: 37: [----------] 2 tests from CheckpointDataTest 37: [ RUN ] CheckpointDataTest.SingleDataTest -37: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) +37: [ OK ] CheckpointDataTest.SingleDataTest (1 ms) 37: [ RUN ] CheckpointDataTest.MultiDataTest -37: [ OK ] CheckpointDataTest.MultiDataTest (2 ms) -37: [----------] 2 tests from CheckpointDataTest (3 ms total) +37: [ OK ] CheckpointDataTest.MultiDataTest (7 ms) +37: [----------] 2 tests from CheckpointDataTest (8 ms total) 37: 37: [----------] 7 tests from ForceBuffers 37: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -225206,7 +225670,7 @@ 37: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 37: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 37: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -37: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) +37: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (3 ms total) 37: 37: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 37: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -225242,9 +225706,9 @@ 37: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 97 tests from 7 test suites ran. (4 ms total) +37: [==========] 97 tests from 7 test suites ran. (13 ms total) 37: [ PASSED ] 97 tests. -37/91 Test #37: MdtypesUnitTest .............................. Passed 0.23 sec +37/91 Test #37: MdtypesUnitTest .............................. Passed 0.22 sec test 38 Start 38: OnlineHelpUnitTests @@ -225266,7 +225730,7 @@ 38: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 38: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 38: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -38: [----------] 6 tests from TextTableFormatterTest (0 ms total) +38: [----------] 6 tests from TextTableFormatterTest (1 ms total) 38: 38: [----------] 3 tests from HelpManagerTest 38: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -225310,9 +225774,9 @@ 38: [----------] 11 tests from HelpWriterContextTest (1 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 22 tests from 4 test suites ran. (2 ms total) +38: [==========] 22 tests from 4 test suites ran. (3 ms total) 38: [ PASSED ] 22 tests. -38/91 Test #38: OnlineHelpUnitTests .......................... Passed 0.20 sec +38/91 Test #38: OnlineHelpUnitTests .......................... Passed 0.18 sec test 39 Start 39: OptionsUnitTests @@ -225595,12 +226059,12 @@ 39: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 39: [ RUN ] TreeValueSupportTest.SupportsEnumOption 39: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -39: [----------] 7 tests from TreeValueSupportTest (0 ms total) +39: [----------] 7 tests from TreeValueSupportTest (1 ms total) 39: 39: [----------] Global test environment tear-down 39: [==========] 111 tests from 18 test suites ran. (6 ms total) 39: [ PASSED ] 111 tests. -39/91 Test #39: OptionsUnitTests ............................. Passed 0.21 sec +39/91 Test #39: OptionsUnitTests ............................. Passed 0.22 sec test 40 Start 40: PbcutilUnitTest @@ -225632,7 +226096,7 @@ 40: [ OK ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox (0 ms) 40: [ RUN ] PbcTest.PutAtomsInBoxHandlesInf 40: [ OK ] PbcTest.PutAtomsInBoxHandlesInf (0 ms) -40: [----------] 5 tests from PbcTest (0 ms total) +40: [----------] 5 tests from PbcTest (1 ms total) 40: 40: [----------] 2 tests from PbcEnumsTest 40: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect @@ -225696,12 +226160,12 @@ 40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -40: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (8 ms total) +40: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (9 ms total) 40: 40: [----------] Global test environment tear-down 40: [==========] 37 tests from 5 test suites ran. (10 ms total) 40: [ PASSED ] 37 tests. -40/91 Test #40: PbcutilUnitTest .............................. Passed 0.21 sec +40/91 Test #40: PbcutilUnitTest .............................. Passed 0.22 sec test 41 Start 41: RandomUnitTests @@ -225829,7 +226293,7 @@ 41: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 44 tests from 10 test suites ran. (2 ms total) +41: [==========] 44 tests from 10 test suites ran. (3 ms total) 41: [ PASSED ] 44 tests. 41/91 Test #41: RandomUnitTests .............................. Passed 0.21 sec test 42 @@ -225848,7 +226312,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 1 test from 1 test suite ran. (0 ms total) 42: [ PASSED ] 1 test. -42/91 Test #42: RestraintTests ............................... Passed 0.17 sec +42/91 Test #42: RestraintTests ............................... Passed 0.20 sec test 43 Start 43: TableUnitTests @@ -225859,26 +226323,26 @@ 43: [----------] Global test environment set-up. 43: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 43: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -43: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +43: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 43: [ RUN ] SplineTableTest/0.Sinc 43: [ OK ] SplineTableTest/0.Sinc (0 ms) 43: [ RUN ] SplineTableTest/0.LJ12 -43: [ OK ] SplineTableTest/0.LJ12 (10 ms) +43: [ OK ] SplineTableTest/0.LJ12 (13 ms) 43: [ RUN ] SplineTableTest/0.PmeCorrection -43: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) +43: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 43: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 43: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 43: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 43: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 43: [ RUN ] SplineTableTest/0.TwoFunctions -43: [ OK ] SplineTableTest/0.TwoFunctions (18 ms) +43: [ OK ] SplineTableTest/0.TwoFunctions (23 ms) 43: [ RUN ] SplineTableTest/0.ThreeFunctions -43: [ OK ] SplineTableTest/0.ThreeFunctions (16 ms) +43: [ OK ] SplineTableTest/0.ThreeFunctions (20 ms) 43: [ RUN ] SplineTableTest/0.Simd -43: [ OK ] SplineTableTest/0.Simd (2 ms) +43: [ OK ] SplineTableTest/0.Simd (3 ms) 43: [ RUN ] SplineTableTest/0.SimdTwoFunctions -43: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) -43: [----------] 10 tests from SplineTableTest/0 (62 ms total) +43: [ OK ] SplineTableTest/0.SimdTwoFunctions (13 ms) +43: [----------] 10 tests from SplineTableTest/0 (79 ms total) 43: 43: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 43: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -225894,17 +226358,17 @@ 43: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 43: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 43: [ RUN ] SplineTableTest/1.TwoFunctions -43: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) +43: [ OK ] SplineTableTest/1.TwoFunctions (2 ms) 43: [ RUN ] SplineTableTest/1.ThreeFunctions 43: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) 43: [ RUN ] SplineTableTest/1.Simd 43: [ OK ] SplineTableTest/1.Simd (0 ms) 43: [ RUN ] SplineTableTest/1.SimdTwoFunctions 43: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -43: [----------] 10 tests from SplineTableTest/1 (8 ms total) +43: [----------] 10 tests from SplineTableTest/1 (9 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 20 tests from 2 test suites ran. (71 ms total) +43: [==========] 20 tests from 2 test suites ran. (88 ms total) 43: [ PASSED ] 20 tests. 43/91 Test #43: TableUnitTests ............................... Passed 0.29 sec test 44 @@ -225930,7 +226394,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 3 tests from 2 test suites ran. (0 ms total) 44: [ PASSED ] 3 tests. -44/91 Test #44: TaskAssignmentUnitTests ...................... Passed 0.18 sec +44/91 Test #44: TaskAssignmentUnitTests ...................... Passed 0.21 sec test 45 Start 45: GmxTimingTests @@ -225957,7 +226421,7 @@ 45: [----------] Global test environment tear-down 45: [==========] 6 tests from 1 test suite ran. (1 ms total) 45: [ PASSED ] 6 tests. -45/91 Test #45: GmxTimingTests ............................... Passed 0.20 sec +45/91 Test #45: GmxTimingTests ............................... Passed 0.21 sec test 46 Start 46: TopologyTest @@ -226035,7 +226499,7 @@ 46: be removed in a future GROMACS version. Please, consider 46: using another file format for your input. 46: -46: [ OK ] IndexTest.WriteAndReadIndexWorks (4 ms) +46: [ OK ] IndexTest.WriteAndReadIndexWorks (5 ms) 46: [----------] 3 tests from IndexTest (16 ms total) 46: 46: [----------] 4 tests from MtopTest @@ -226333,12 +226797,12 @@ 46: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (13 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 153 tests from 10 test suites ran. (32 ms total) +46: [==========] 153 tests from 10 test suites ran. (33 ms total) 46: [ PASSED ] 153 tests. 46: 46: YOU HAVE 1 DISABLED TEST 46: -46/91 Test #46: TopologyTest ................................. Passed 0.25 sec +46/91 Test #46: TopologyTest ................................. Passed 0.24 sec test 47 Start 47: PullTest @@ -226772,7 +227236,7 @@ 48: [ RUN ] SimdMathTest.invsqrtPair 48: [ OK ] SimdMathTest.invsqrtPair (0 ms) 48: [ RUN ] SimdMathTest.sqrt -48: [ OK ] SimdMathTest.sqrt (0 ms) +48: [ OK ] SimdMathTest.sqrt (1 ms) 48: [ RUN ] SimdMathTest.sqrtUnsafe 48: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 48: [ RUN ] SimdMathTest.inv @@ -226780,7 +227244,7 @@ 48: [ RUN ] SimdMathTest.maskzInv 48: [ OK ] SimdMathTest.maskzInv (0 ms) 48: [ RUN ] SimdMathTest.cbrt -48: [ OK ] SimdMathTest.cbrt (0 ms) +48: [ OK ] SimdMathTest.cbrt (1 ms) 48: [ RUN ] SimdMathTest.invcbrt 48: [ OK ] SimdMathTest.invcbrt (1 ms) 48: [ RUN ] SimdMathTest.log2 @@ -226818,7 +227282,7 @@ 48: [ RUN ] SimdMathTest.atan2 48: [ OK ] SimdMathTest.atan2 (0 ms) 48: [ RUN ] SimdMathTest.pmeForceCorrection -48: [ OK ] SimdMathTest.pmeForceCorrection (1 ms) +48: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 48: [ RUN ] SimdMathTest.pmePotentialCorrection 48: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 48: [ RUN ] SimdMathTest.invsqrtSingleAccuracy @@ -226873,7 +227337,7 @@ 48: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 48: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -48: [----------] 56 tests from SimdMathTest (35 ms total) +48: [----------] 56 tests from SimdMathTest (37 ms total) 48: 48: [----------] 1 test from EmptyArrayRefTest 48: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -227025,7 +227489,7 @@ 48: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 288 tests from 22 test suites ran. (37 ms total) +48: [==========] 288 tests from 22 test suites ran. (39 ms total) 48: [ PASSED ] 288 tests. 48/91 Test #48: SimdUnitTests ................................ Passed 0.25 sec test 49 @@ -227075,7 +227539,7 @@ 49: [----------] Global test environment tear-down 49: [==========] 9 tests from 6 test suites ran. (0 ms total) 49: [ PASSED ] 9 tests. -49/91 Test #49: CompatibilityHelpersTests .................... Passed 0.21 sec +49/91 Test #49: CompatibilityHelpersTests .................... Passed 0.20 sec test 50 Start 50: GmxAnaTest @@ -227112,7 +227576,7 @@ 50: Now printing out rotamer occupancies... 50: Now calculating Chi product trajectories... 50: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -50: [ OK ] GmxChiTest.gmxchiWorksWithAll (450 ms) +50: [ OK ] GmxChiTest.gmxchiWorksWithAll (518 ms) 50: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 50: Analyzing from residue 2 to residue 6 50: 5 residues with dihedrals found @@ -227127,8 +227591,8 @@ 50: Now printing out rotamer occupancies... 50: Now calculating Chi product trajectories... 50: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -50: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (208 ms) -50: [----------] 2 tests from GmxChiTest (732 ms total) +50: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (203 ms) +50: [----------] 2 tests from GmxChiTest (796 ms total) 50: 50: [----------] 10 tests from MindistTest 50: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -227345,7 +227809,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (0 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -227369,7 +227833,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (0 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -227443,9 +227907,9 @@ 50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (10 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 29 tests from 4 test suites ran. (753 ms total) +50: [==========] 29 tests from 4 test suites ran. (816 ms total) 50: [ PASSED ] 29 tests. -50/91 Test #50: GmxAnaTest ................................... Passed 0.95 sec +50/91 Test #50: GmxAnaTest ................................... Passed 1.02 sec test 51 Start 51: GmxPreprocessTests @@ -227456,7 +227920,7 @@ 51: [----------] Global test environment set-up. 51: [----------] 4 tests from GenconfTest 51: [ RUN ] GenconfTest.nbox_Works -51: [ OK ] GenconfTest.nbox_Works (0 ms) +51: [ OK ] GenconfTest.nbox_Works (1 ms) 51: [ RUN ] GenconfTest.nbox_norenumber_Works 51: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 51: [ RUN ] GenconfTest.nbox_dist_Works @@ -227525,7 +227989,7 @@ 51: Replacing solvent molecule 155 (atom 465) with CL 51: Replacing solvent molecule 99 (atom 297) with CL 51: -51: Setting the LD random seed to -1129447425 +51: Setting the LD random seed to -1417940107 51: 51: Generated 331705 of the 331705 non-bonded parameter combinations 51: @@ -227543,7 +228007,7 @@ 51: Will try to add 4 NA ions and 4 CL ions. 51: Select a continuous group of solvent molecules 51: Selected 1: 'Water' -51: [ OK ] GenionTest.HighConcentrationIonPlacement (182 ms) +51: [ OK ] GenionTest.HighConcentrationIonPlacement (183 ms) 51: [ RUN ] GenionTest.NoIonPlacement 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -227575,7 +228039,7 @@ 51: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 51: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 51: No ions to add, will just copy input configuration. -51: Setting the LD random seed to -692764725 +51: Setting the LD random seed to 2013189631 51: 51: Generated 331705 of the 331705 non-bonded parameter combinations 51: @@ -227590,7 +228054,7 @@ 51: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 51: 51: This run will generate roughly 0 Mb of data -51: [ OK ] GenionTest.NoIonPlacement (141 ms) +51: [ OK ] GenionTest.NoIonPlacement (142 ms) 51: [----------] 2 tests from GenionTest (325 ms total) 51: 51: [----------] 1 test from GenRestrTest @@ -227679,7 +228143,7 @@ 51: 51: There were 2 NOTEs 51: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -51: Setting the LD random seed to -115351553 +51: Setting the LD random seed to -72352785 51: 51: Generated 10 of the 10 non-bonded parameter combinations 51: @@ -227687,7 +228151,7 @@ 51: 51: Excluding 0 bonded neighbours molecule type 'A' 51: -51: Setting gen_seed to -1644242010 +51: Setting gen_seed to -1095246389 51: 51: Velocities were taken from a Maxwell distribution at 300 K 51: Analysing residue names: @@ -228398,7 +228862,7 @@ 51: Processing topology 51: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 51: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -51: [ OK ] SolvateTest.update_Topology_Works (43 ms) +51: [ OK ] SolvateTest.update_Topology_Works (44 ms) 51: [ RUN ] SolvateTest.cs_pdb_big_box_Works 51: Reading solvent configuration 51: @@ -228767,7 +229231,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -228807,7 +229271,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (0 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -229097,9 +229561,9 @@ 51: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 138 tests from 13 test suites ran. (527 ms total) +51: [==========] 138 tests from 13 test suites ran. (528 ms total) 51: [ PASSED ] 138 tests. -51/91 Test #51: GmxPreprocessTests ........................... Passed 0.72 sec +51/91 Test #51: GmxPreprocessTests ........................... Passed 0.74 sec test 52 Start 52: Pdb2gmx1Test @@ -229188,7 +229652,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (42 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -229271,7 +229735,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -229431,7 +229895,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -229514,7 +229978,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -229849,7 +230313,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -229935,7 +230399,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -230177,7 +230641,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -230341,7 +230805,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -230762,7 +231226,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231004,7 +231468,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231168,7 +231632,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231590,12 +232054,12 @@ 52: 52: --------- ETON ESAELP ------------ 52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) -52: [----------] 30 tests from Oplsaa/Pdb2gmxTest (773 ms total) +52: [----------] 30 tests from Oplsaa/Pdb2gmxTest (770 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 30 tests from 1 test suite ran. (773 ms total) +52: [==========] 30 tests from 1 test suite ran. (770 ms total) 52: [ PASSED ] 30 tests. -52/91 Test #52: Pdb2gmx1Test ................................. Passed 1.01 sec +52/91 Test #52: Pdb2gmx1Test ................................. Passed 0.97 sec test 53 Start 53: Pdb2gmx2Test @@ -231820,7 +232284,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (42 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -232039,7 +232503,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -232254,7 +232718,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -232471,7 +232935,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -232690,7 +233154,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -233791,7 +234255,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234441,7 +234905,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234658,7 +235122,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (25 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234877,7 +235341,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235096,7 +235560,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235318,7 +235782,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235536,7 +236000,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235978,8 +236442,8 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) -53: [----------] 20 tests from G43a1/Pdb2gmxTest (494 ms total) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +53: [----------] 20 tests from G43a1/Pdb2gmxTest (504 ms total) 53: 53: [----------] 20 tests from G53a6/Pdb2gmxTest 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -236207,7 +236671,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -236436,7 +236900,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -236661,7 +237125,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -236888,7 +237352,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -237117,7 +237581,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -237346,7 +237810,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -237578,7 +238042,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -237806,7 +238270,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -238268,7 +238732,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239633,7 +240097,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239865,7 +240329,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -240323,7 +240787,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -240555,13 +241019,13 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) -53: [----------] 20 tests from G53a6/Pdb2gmxTest (532 ms total) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +53: [----------] 20 tests from G53a6/Pdb2gmxTest (507 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 40 tests from 2 test suites ran. (1027 ms total) +53: [==========] 40 tests from 2 test suites ran. (1011 ms total) 53: [ PASSED ] 40 tests. -53/91 Test #53: Pdb2gmx2Test ................................. Passed 1.23 sec +53/91 Test #53: Pdb2gmx2Test ................................. Passed 1.22 sec test 54 Start 54: Pdb2gmx3Test @@ -240661,7 +241125,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (51 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -240755,7 +241219,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (33 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -240845,7 +241309,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -241031,7 +241495,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (77 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -241222,7 +241686,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -241315,7 +241779,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -241410,7 +241874,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -241507,8 +241971,8 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (64 ms) -54: [----------] 10 tests from Amber/Pdb2gmxTest (336 ms total) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) +54: [----------] 10 tests from Amber/Pdb2gmxTest (341 ms total) 54: 54: [----------] 1 test from AmberTip4p/Pdb2gmxTest 54: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -241687,7 +242151,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -241788,7 +242252,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -242085,7 +242549,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -242172,7 +242636,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (9 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -242273,7 +242737,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -242377,7 +242841,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -242477,7 +242941,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -242579,7 +243043,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -242683,7 +243147,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -242773,8 +243237,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) -54: [----------] 12 tests from Charmm/Pdb2gmxTest (309 ms total) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) +54: [----------] 12 tests from Charmm/Pdb2gmxTest (291 ms total) 54: 54: [----------] 8 tests from ChainSep/Pdb2gmxTest 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -242888,7 +243352,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (21 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (20 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -243082,7 +243546,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (18 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (17 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -243194,7 +243658,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -243388,7 +243852,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -243506,7 +243970,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -243744,7 +244208,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -243850,7 +244314,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -244001,8 +244465,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) -54: [----------] 8 tests from ChainSep/Pdb2gmxTest (160 ms total) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms) +54: [----------] 8 tests from ChainSep/Pdb2gmxTest (151 ms total) 54: 54: [----------] 4 tests from ChainChanges/Pdb2gmxTest 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -244146,7 +244610,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -244288,7 +244752,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -244430,7 +244894,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -244572,8 +245036,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) -54: [----------] 4 tests from ChainChanges/Pdb2gmxTest (53 ms total) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) +54: [----------] 4 tests from ChainChanges/Pdb2gmxTest (49 ms total) 54: 54: [----------] 4 tests from Cyclic/Pdb2gmxTest 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -244830,7 +245294,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (185 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (173 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -244917,7 +245381,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (49 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (46 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -245097,7 +245561,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (294 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (274 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.2/share/top/charmm27.ff/rna.r2b @@ -245184,11 +245648,11 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (48 ms) -54: [----------] 4 tests from Cyclic/Pdb2gmxTest (577 ms total) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (46 ms) +54: [----------] 4 tests from Cyclic/Pdb2gmxTest (542 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 39 tests from 6 test suites ran. (1448 ms total) +54: [==========] 39 tests from 6 test suites ran. (1387 ms total) 54: [ PASSED ] 39 tests. 54/91 Test #54: Pdb2gmx3Test ................................. Passed 1.59 sec test 55 @@ -245201,49 +245665,49 @@ 55: [----------] Global test environment set-up. 55: [----------] 10 tests from AutocorrTest 55: [ RUN ] AutocorrTest.EacNormal -55: [ OK ] AutocorrTest.EacNormal (8 ms) +55: [ OK ] AutocorrTest.EacNormal (12 ms) 55: [ RUN ] AutocorrTest.EacNoNormalize -55: [ OK ] AutocorrTest.EacNoNormalize (4 ms) +55: [ OK ] AutocorrTest.EacNoNormalize (8 ms) 55: [ RUN ] AutocorrTest.EacCos -55: [ OK ] AutocorrTest.EacCos (9 ms) +55: [ OK ] AutocorrTest.EacCos (16 ms) 55: [ RUN ] AutocorrTest.EacVector -55: [ OK ] AutocorrTest.EacVector (15 ms) +55: [ OK ] AutocorrTest.EacVector (23 ms) 55: [ RUN ] AutocorrTest.EacRcross -55: [ OK ] AutocorrTest.EacRcross (0 ms) +55: [ OK ] AutocorrTest.EacRcross (1 ms) 55: [ RUN ] AutocorrTest.EacP0 -55: [ OK ] AutocorrTest.EacP0 (14 ms) +55: [ OK ] AutocorrTest.EacP0 (24 ms) 55: [ RUN ] AutocorrTest.EacP1 -55: [ OK ] AutocorrTest.EacP1 (15 ms) +55: [ OK ] AutocorrTest.EacP1 (23 ms) 55: [ RUN ] AutocorrTest.EacP2 -55: [ OK ] AutocorrTest.EacP2 (60 ms) +55: [ OK ] AutocorrTest.EacP2 (47 ms) 55: [ RUN ] AutocorrTest.EacP3 -55: [ OK ] AutocorrTest.EacP3 (1 ms) +55: [ OK ] AutocorrTest.EacP3 (5 ms) 55: [ RUN ] AutocorrTest.EacP4 -55: [ OK ] AutocorrTest.EacP4 (13 ms) -55: [----------] 10 tests from AutocorrTest (145 ms total) +55: [ OK ] AutocorrTest.EacP4 (23 ms) +55: [----------] 10 tests from AutocorrTest (188 ms total) 55: 55: [----------] 10 tests from ExpfitTest 55: [ RUN ] ExpfitTest.EffnEXP1 55: [ OK ] ExpfitTest.EffnEXP1 (0 ms) 55: [ RUN ] ExpfitTest.EffnEXP2 -55: [ OK ] ExpfitTest.EffnEXP2 (0 ms) +55: [ OK ] ExpfitTest.EffnEXP2 (1 ms) 55: [ RUN ] ExpfitTest.EffnEXPEXP -55: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +55: [ OK ] ExpfitTest.EffnEXPEXP (2 ms) 55: [ RUN ] ExpfitTest.EffnEXP5 -55: [ OK ] ExpfitTest.EffnEXP5 (1 ms) +55: [ OK ] ExpfitTest.EffnEXP5 (5 ms) 55: [ RUN ] ExpfitTest.EffnEXP7 -55: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +55: [ OK ] ExpfitTest.EffnEXP7 (4 ms) 55: [ RUN ] ExpfitTest.EffnEXP9 -55: [ OK ] ExpfitTest.EffnEXP9 (7 ms) +55: [ OK ] ExpfitTest.EffnEXP9 (19 ms) 55: [ RUN ] ExpfitTest.EffnERF -55: [ OK ] ExpfitTest.EffnERF (1 ms) +55: [ OK ] ExpfitTest.EffnERF (3 ms) 55: [ RUN ] ExpfitTest.EffnERREST -55: [ OK ] ExpfitTest.EffnERREST (1 ms) +55: [ OK ] ExpfitTest.EffnERREST (3 ms) 55: [ RUN ] ExpfitTest.EffnVAC -55: [ OK ] ExpfitTest.EffnVAC (3 ms) +55: [ OK ] ExpfitTest.EffnVAC (7 ms) 55: [ RUN ] ExpfitTest.EffnPRES -55: [ OK ] ExpfitTest.EffnPRES (6 ms) -55: [----------] 10 tests from ExpfitTest (24 ms total) +55: [ OK ] ExpfitTest.EffnPRES (13 ms) +55: [----------] 10 tests from ExpfitTest (60 ms total) 55: 55: [----------] 1 test from ManyAutocorrelationTest 55: [ RUN ] ManyAutocorrelationTest.Empty @@ -245251,9 +245715,9 @@ 55: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 21 tests from 3 test suites ran. (173 ms total) +55: [==========] 21 tests from 3 test suites ran. (255 ms total) 55: [ PASSED ] 21 tests. -55/91 Test #55: CorrelationsTest ............................. Passed 0.30 sec +55/91 Test #55: CorrelationsTest ............................. Passed 0.46 sec test 56 Start 56: AnalysisDataUnitTests @@ -245288,7 +245752,7 @@ 56: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/0 (3 ms total) 56: 56: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 56: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -245307,7 +245771,7 @@ 56: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/1 (3 ms total) 56: 56: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 56: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -245326,7 +245790,7 @@ 56: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/2 (4 ms total) 56: 56: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 56: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -245345,7 +245809,7 @@ 56: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/3 (4 ms total) 56: 56: [----------] 4 tests from AnalysisArrayDataTest 56: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -245371,14 +245835,14 @@ 56: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 56: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 56: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -56: [----------] 6 tests from AverageModuleTest (2 ms total) +56: [----------] 6 tests from AverageModuleTest (5 ms total) 56: 56: [----------] 2 tests from FrameAverageModuleTest 56: [ RUN ] FrameAverageModuleTest.BasicTest 56: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 56: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 56: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 2 tests from FrameAverageModuleTest (0 ms total) +56: [----------] 2 tests from FrameAverageModuleTest (1 ms total) 56: 56: [----------] 7 tests from AnalysisHistogramSettingsTest 56: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -245399,19 +245863,19 @@ 56: 56: [----------] 2 tests from SimpleHistogramModuleTest 56: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly -56: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) +56: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (1 ms) 56: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll -56: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -56: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) +56: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) +56: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total) 56: 56: [----------] 3 tests from WeightedHistogramModuleTest 56: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly -56: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) +56: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (1 ms) 56: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll -56: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) +56: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) 56: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -56: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) +56: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms) +56: [----------] 3 tests from WeightedHistogramModuleTest (3 ms total) 56: 56: [----------] 3 tests from BinAverageModuleTest 56: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -245420,18 +245884,18 @@ 56: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 56: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 56: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 3 tests from BinAverageModuleTest (1 ms total) +56: [----------] 3 tests from BinAverageModuleTest (2 ms total) 56: 56: [----------] 4 tests from AbstractAverageHistogramTest 56: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly -56: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms) +56: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (1 ms) 56: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram -56: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) +56: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (1 ms) 56: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 56: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 56: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 56: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -56: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) +56: [----------] 4 tests from AbstractAverageHistogramTest (4 ms total) 56: 56: [----------] 3 tests from LifetimeModuleTest 56: [ RUN ] LifetimeModuleTest.BasicTest @@ -245440,12 +245904,12 @@ 56: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 56: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 56: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 3 tests from LifetimeModuleTest (0 ms total) +56: [----------] 3 tests from LifetimeModuleTest (2 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 69 tests from 14 test suites ran. (16 ms total) +56: [==========] 69 tests from 14 test suites ran. (39 ms total) 56: [ PASSED ] 69 tests. -56/91 Test #56: AnalysisDataUnitTests ........................ Passed 0.17 sec +56/91 Test #56: AnalysisDataUnitTests ........................ Passed 0.25 sec test 57 Start 57: CoordinateIOTests @@ -245466,8 +245930,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) -57: [----------] 1 test from OutputSelectorDeathTest (2 ms total) +57: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (4 ms) +57: [----------] 1 test from OutputSelectorDeathTest (4 ms total) 57: 57: [----------] 5 tests from TrajectoryFrameWriterTest 57: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -245481,7 +245945,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +57: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (3 ms) 57: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -245493,7 +245957,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) +57: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (2 ms) 57: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -245505,7 +245969,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) +57: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (2 ms) 57: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -245527,10 +245991,10 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (3 ms) +57: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (4 ms) 57: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 57: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -57: [----------] 5 tests from TrajectoryFrameWriterTest (8 ms total) +57: [----------] 5 tests from TrajectoryFrameWriterTest (12 ms total) 57: 57: [----------] 5 tests from OutputAdapterContainer 57: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -245603,7 +246067,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) +57: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (2 ms) 57: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -245615,7 +246079,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) +57: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms) 57: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -245628,7 +246092,7 @@ 57: using another file format for your input. 57: 57: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -57: [----------] 5 tests from SetAtomsTest (6 ms total) +57: [----------] 5 tests from SetAtomsTest (9 ms total) 57: 57: [----------] 2 tests from SetBothTimeTest 57: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -245722,7 +246186,7 @@ 57: using another file format for your input. 57: 57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -57: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) +57: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (10 ms total) 57: 57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 57: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -245761,7 +246225,7 @@ 57: using another file format for your input. 57: 57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (4 ms total) 57: 57: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -245794,7 +246258,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) +57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (3 ms) 57: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -245816,7 +246280,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (6 ms) +57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) 57: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -245861,7 +246325,7 @@ 57: using another file format for your input. 57: 57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -57: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (13 ms total) +57: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (11 ms total) 57: 57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 57: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -245875,7 +246339,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (0 ms) +57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) 57: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -245887,7 +246351,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (0 ms) +57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) 57: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -245899,8 +246363,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (0 ms) -57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (2 ms total) +57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) +57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) 57: 57: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -245923,7 +246387,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (0 ms) +57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) 57: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -245935,8 +246399,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (0 ms) -57: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (1 ms total) +57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) +57: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) 57: 57: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -245961,7 +246425,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (0 ms) +57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) 57: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -245973,8 +246437,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (0 ms) -57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (1 ms total) +57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) +57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) 57: 57: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -245999,7 +246463,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (0 ms) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) 57: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -246011,7 +246475,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (0 ms) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) 57: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -246023,7 +246487,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (0 ms) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) 57: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -246035,13 +246499,13 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms) -57: [----------] 4 tests from ModuleSupported/NoOptionalOutput (3 ms total) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) +57: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 67 tests from 20 test suites ran. (52 ms total) +57: [==========] 67 tests from 20 test suites ran. (67 ms total) 57: [ PASSED ] 67 tests. -57/91 Test #57: CoordinateIOTests ............................ Passed 0.22 sec +57/91 Test #57: CoordinateIOTests ............................ Passed 0.27 sec test 58 Start 58: TrajectoryAnalysisUnitTests @@ -246076,7 +246540,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesDihedrals (2 ms) +58: [ OK ] AngleModuleTest.ComputesDihedrals (3 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 58: Analyzed topology coordinates 58: @@ -246089,7 +246553,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms) +58: [ OK ] AngleModuleTest.ComputesVectorPairAngles (3 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 58: Analyzed topology coordinates 58: @@ -246102,7 +246566,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms) +58: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (3 ms) 58: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 58: Analyzed topology coordinates 58: @@ -246115,7 +246579,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms) +58: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (3 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 58: Analyzed topology coordinates 58: @@ -246128,7 +246592,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) +58: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (3 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 58: Reading frames from gro file 'Test system for different angles', 33 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -246143,7 +246607,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) +58: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (3 ms) 58: [ RUN ] AngleModuleTest.ComputesMultipleAngles 58: Analyzed topology coordinates 58: @@ -246156,7 +246620,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) +58: [ OK ] AngleModuleTest.ComputesMultipleAngles (3 ms) 58: [ RUN ] AngleModuleTest.HandlesDynamicSelections 58: Analyzed topology coordinates 58: @@ -246169,7 +246633,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +58: [ OK ] AngleModuleTest.HandlesDynamicSelections (3 ms) 58: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 58: Analyzed topology coordinates 58: @@ -246182,7 +246646,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) +58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (3 ms) 58: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 58: Analyzed topology coordinates 58: @@ -246195,8 +246659,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -58: [----------] 11 tests from AngleModuleTest (23 ms total) +58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (3 ms) +58: [----------] 11 tests from AngleModuleTest (36 ms total) 58: 58: [----------] 5 tests from ClustsizeTest 58: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -246207,7 +246671,7 @@ 58: Total number of atoms in clusters = 24 58: cmid: 2, cmax: 4, max_size: 6 58: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) +58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (2 ms) 58: [ RUN ] ClustsizeTest.NoMolShortCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 58: There is one group in the index @@ -246216,7 +246680,7 @@ 58: Total number of atoms in clusters = 24 58: cmid: 1, cmax: 6, max_size: 6 58: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (0 ms) +58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 58: [ RUN ] ClustsizeTest.MolDefaultCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -246225,7 +246689,7 @@ 58: Total number of atoms in clusters = 8 58: cmid: 2, cmax: 4, max_size: 2 58: 50%100%cmid: 2, cmax: 6, max_size: 2 -58: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) +58: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) 58: [ RUN ] ClustsizeTest.MolShortCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -246234,7 +246698,7 @@ 58: Total number of atoms in clusters = 8 58: cmid: 1, cmax: 6, max_size: 2 58: 50%100%cmid: 2, cmax: 6, max_size: 2 -58: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) +58: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (2 ms) 58: [ RUN ] ClustsizeTest.MolCSize 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -246243,12 +246707,12 @@ 58: Total number of atoms in clusters = 8 58: cmid: 2, cmax: 4, max_size: 2 58: 50%100%cmid: 2, cmax: 6, max_size: 2 -58: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -58: [----------] 5 tests from ClustsizeTest (7 ms total) +58: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) +58: [----------] 5 tests from ClustsizeTest (12 ms total) 58: 58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (1 ms) 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 58: Reading frames from gro file 'Test system', 8 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -246263,7 +246727,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms) 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 58: Reading frames from gro file 'Test system', 8 atoms. 58: Reading frame 0 time 0.000 @@ -246276,10 +246740,10 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) +58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (6 ms total) 58: 58: [----------] 4 tests from ConvertTrjModuleTest 58: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -246287,13 +246751,13 @@ 58: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading frame 0 time 0.000 Last frame 0 time 0.000 58: Analyzed 1 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) +58: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (10 ms) 58: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 58: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading frame 0 time 0.000 Last frame 0 time 0.000 58: Analyzed 1 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (6 ms) +58: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (9 ms) 58: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 58: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -246308,7 +246772,7 @@ 58: Reading frame 1 time 0.000 Last frame 1 time 0.000 58: Analyzed 2 frames, last time 0.000 58: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -58: [----------] 4 tests from ConvertTrjModuleTest (16 ms total) +58: [----------] 4 tests from ConvertTrjModuleTest (23 ms total) 58: 58: [----------] 6 tests from DistanceModuleTest 58: [ RUN ] DistanceModuleTest.ComputesDistances @@ -246327,7 +246791,7 @@ 58: Number of samples: 5 58: Average distance: 1.43246 nm 58: Standard deviation: 0.96700 nm -58: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) +58: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) 58: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 58: Analyzed topology coordinates 58: @@ -246348,7 +246812,7 @@ 58: Number of samples: 4 58: Average distance: 1.81066 nm 58: Standard deviation: 0.79289 nm -58: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +58: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 58: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 58: Analyzed topology coordinates 58: @@ -246365,7 +246829,7 @@ 58: Number of samples: 3 58: Average distance: 1.72076 nm 58: Standard deviation: 1.24839 nm -58: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) +58: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 58: Analyzed topology coordinates 58: @@ -246382,7 +246846,7 @@ 58: Number of samples: 2 58: Average distance: 1.00000 nm 58: Standard deviation: 0.00000 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (4 ms) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (5 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 58: Analyzed topology coordinates 58: @@ -246399,7 +246863,7 @@ 58: Number of samples: 2 58: Average distance: 1.00000 nm 58: Standard deviation: 0.00000 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (5 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 58: Analyzed topology coordinates 58: @@ -246416,8 +246880,8 @@ 58: Number of samples: 10 58: Average distance: 1.82913 nm 58: Standard deviation: 0.78478 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -58: [----------] 6 tests from DistanceModuleTest (18 ms total) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (5 ms) +58: [----------] 6 tests from DistanceModuleTest (24 ms total) 58: 58: [----------] 2 tests from ExtractClusterModuleTest 58: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -246497,7 +246961,7 @@ 58: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 58: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 58: Fractional free volume 0.194 +/- 0.000 -58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (41 ms) +58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (45 ms) 58: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 58: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -246552,7 +247016,7 @@ 58: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 58: Fractional free volume 0.200 +/- 0.000 58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (42 ms) -58: [----------] 2 tests from FreeVolumeModuleTest (83 ms total) +58: [----------] 2 tests from FreeVolumeModuleTest (88 ms total) 58: 58: [----------] 11 tests from MsdModuleTest 58: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -246662,7 +247126,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -1343979681 +58: Setting the LD random seed to -547487757 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -246689,7 +247153,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.multipleGroupsWork (15 ms) +58: [ OK ] MsdModuleTest.multipleGroupsWork (14 ms) 58: [ DISABLED ] MsdModuleTest.DISABLED_trestartLessThanDt 58: [ RUN ] MsdModuleTest.trestartGreaterThanDt 58: @@ -246728,7 +247192,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to 2109042161 +58: Setting the LD random seed to 258468999 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -246793,7 +247257,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -981467267 +58: Setting the LD random seed to -109062337 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -246860,7 +247324,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -541268066 +58: Setting the LD random seed to -405151751 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -246887,7 +247351,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.beginFit (14 ms) +58: [ OK ] MsdModuleTest.beginFit (13 ms) 58: [ RUN ] MsdModuleTest.endFit 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -246927,7 +247391,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -1361054025 +58: Setting the LD random seed to -87050273 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -246997,7 +247461,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -140321794 +58: Setting the LD random seed to -1644195985 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -247379,7 +247843,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) +58: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms) 58: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -247422,8 +247886,8 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) -58: [----------] 5 tests from SasaModuleTest (20 ms total) +58: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) +58: [----------] 5 tests from SasaModuleTest (19 ms total) 58: 58: [----------] 8 tests from SelectModuleTest 58: [ RUN ] SelectModuleTest.BasicTest @@ -247579,7 +248043,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TopologyInformation.WorksWithGroFile (0 ms) +58: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) 58: [ RUN ] TopologyInformation.WorksWithPdbFile 58: 58: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247591,7 +248055,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) +58: [ OK ] TopologyInformation.WorksWithPdbFile (0 ms) 58: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -247625,7 +248089,7 @@ 58: There were 4 NOTEs 58: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -58: Setting the LD random seed to -1111499523 +58: Setting the LD random seed to -537362515 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -247637,8 +248101,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (168 ms) -58: [----------] 4 tests from TopologyInformation (170 ms total) +58: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (166 ms) +58: [----------] 4 tests from TopologyInformation (168 ms total) 58: 58: [----------] 4 tests from TrajectoryModuleTest 58: [ RUN ] TrajectoryModuleTest.BasicTest @@ -247886,7 +248350,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/5 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247919,7 +248383,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/6 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248249,7 +248713,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/16 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248606,7 +249070,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/27 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -249087,7 +249551,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/42 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -249118,7 +249582,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/43 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -249719,7 +250183,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/62 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250759,7 +251223,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/94 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250924,7 +251388,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/99 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250957,7 +251421,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/100 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251353,7 +251817,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251419,7 +251883,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/114 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251749,7 +252213,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (42 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (41 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251848,7 +252312,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (44 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (43 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/127 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252640,7 +253104,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252673,7 +253137,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252904,7 +253368,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/159 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252937,8 +253401,8 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (17 ms) -58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2393 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (18 ms) +58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2396 ms total) 58: 58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -253984,7 +254448,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254207,7 +254671,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254432,7 +254896,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -254620,7 +255084,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (27 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254851,7 +255315,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (20 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -256296,7 +256760,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (17 ms) -58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1186 ms total) +58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1188 ms total) 58: 58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -256484,7 +256948,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -256671,7 +257135,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (9 ms) -58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (232 ms total) +58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (231 ms total) 58: 58: [----------] 3 tests from GyrateTests/GyrateModuleTest 58: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -256692,7 +257156,7 @@ 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) -58: [----------] 3 tests from GyrateTests/GyrateModuleTest (13 ms total) +58: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total) 58: 58: [----------] 6 tests from HBondTests/HbondModuleTest 58: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -256715,7 +257179,7 @@ 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/2 (39 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/2 (38 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/3 58: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -256723,7 +257187,7 @@ 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 58: Merging hbonds with Acceptor and Donor swapped -58: [ OK ] HBondTests/HbondModuleTest.Works/3 (40 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/3 (39 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/4 58: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -256737,8 +257201,8 @@ 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/5 (38 ms) -58: [----------] 6 tests from HBondTests/HbondModuleTest (193 ms total) +58: [ OK ] HBondTests/HbondModuleTest.Works/5 (37 ms) +58: [----------] 6 tests from HBondTests/HbondModuleTest (189 ms total) 58: 58: [----------] 4 tests from MoleculeTests/ScatteringModule 58: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -256763,7 +257227,7 @@ 58: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) +58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) 58: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 58: Last frame 0 time 0.000 @@ -256793,7 +257257,7 @@ 58: Acta Cryst. A 24 (1968) pp. 321 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (156 ms) +58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (152 ms) 58: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 58: Last frame 0 time 0.000 @@ -256846,16 +257310,16 @@ 58: Acta Cryst. A 24 (1968) pp. 321 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (36 ms) -58: [----------] 4 tests from MoleculeTests/ScatteringModule (206 ms total) +58: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (35 ms) +58: [----------] 4 tests from MoleculeTests/ScatteringModule (200 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 385 tests from 24 test suites ran. (5211 ms total) +58: [==========] 385 tests from 24 test suites ran. (5240 ms total) 58: [ PASSED ] 385 tests. 58: 58: YOU HAVE 1 DISABLED TEST 58: -58/91 Test #58: TrajectoryAnalysisUnitTests .................. Passed 5.41 sec +58/91 Test #58: TrajectoryAnalysisUnitTests .................. Passed 5.46 sec test 59 Start 59: EnergyAnalysisUnitTests @@ -256880,8 +257344,8 @@ 59: 59: 59: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -59: [ OK ] DhdlTest.ExtractDhdl (8 ms) -59: [----------] 1 test from DhdlTest (9 ms total) +59: [ OK ] DhdlTest.ExtractDhdl (12 ms) +59: [----------] 1 test from DhdlTest (13 ms total) 59: 59: [----------] 1 test from OriresTest 59: [ RUN ] OriresTest.ExtractOrires @@ -256892,8 +257356,8 @@ 59: End your selection with 0 59: Selecting all 7 orientation restraints 59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -59: [ OK ] OriresTest.ExtractOrires (10 ms) -59: [----------] 1 test from OriresTest (10 ms total) +59: [ OK ] OriresTest.ExtractOrires (17 ms) +59: [----------] 1 test from OriresTest (17 ms total) 59: 59: [----------] 5 tests from EnergyTest 59: [ RUN ] EnergyTest.ExtractEnergy @@ -256924,7 +257388,7 @@ 59: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 59: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 59: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -59: [ OK ] EnergyTest.ExtractEnergy (2 ms) +59: [ OK ] EnergyTest.ExtractEnergy (3 ms) 59: [ RUN ] EnergyTest.ExtractEnergyByNumber 59: Opened /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 59: @@ -256983,7 +257447,7 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 59: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -59: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) +59: [ OK ] EnergyTest.ExtractEnergyMixed (3 ms) 59: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 59: Opened /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 59: @@ -257010,7 +257474,7 @@ 59: Energy Average Err.Est. RMSD Tot-Drift 59: ------------------------------------------------------------------------------- 59: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -59: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) +59: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (1 ms) 59: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 59: Opened /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 59: @@ -257039,7 +257503,7 @@ 59: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 59: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 59: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -59: [----------] 5 tests from EnergyTest (8 ms total) +59: [----------] 5 tests from EnergyTest (11 ms total) 59: 59: [----------] 2 tests from ViscosityTest 59: [ RUN ] ViscosityTest.EinsteinViscosity @@ -257065,7 +257529,7 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: 59: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -59: [ OK ] ViscosityTest.EinsteinViscosity (36 ms) +59: [ OK ] ViscosityTest.EinsteinViscosity (20 ms) 59: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 59: Opened /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -257089,13 +257553,13 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: 59: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -59: [ OK ] ViscosityTest.EinsteinViscosityIntegral (15 ms) -59: [----------] 2 tests from ViscosityTest (52 ms total) +59: [ OK ] ViscosityTest.EinsteinViscosityIntegral (18 ms) +59: [----------] 2 tests from ViscosityTest (39 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 11 tests from 5 test suites ran. (80 ms total) +59: [==========] 11 tests from 5 test suites ran. (82 ms total) 59: [ PASSED ] 11 tests. -59/91 Test #59: EnergyAnalysisUnitTests ...................... Passed 0.25 sec +59/91 Test #59: EnergyAnalysisUnitTests ...................... Passed 0.29 sec test 60 Start 60: ToolUnitTests @@ -257135,7 +257599,7 @@ 60: 60: 60: There were 4 NOTEs -60: Setting the LD random seed to 2105212575 +60: Setting the LD random seed to -33828957 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -257163,7 +257627,7 @@ 60: comm-mode = Linear 60: nstcomm = 100 60: bd-fric = 0 -60: ld-seed = 2105212575 +60: ld-seed = -33828957 60: emtol = 10 60: emstep = 0.01 60: niter = 20 @@ -260064,7 +260528,7 @@ 60: Compressed X: 156 (total 156 atoms) 60: Or. Res. Fit: 156 (total 156 atoms) 60: QMMM : 156 (total 156 atoms) -60: [ OK ] DumpTest.WorksWithTpr (5 ms) +60: [ OK ] DumpTest.WorksWithTpr (4 ms) 60: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 60: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -260290,7 +260754,7 @@ 60: 60: 60: There were 4 NOTEs -60: Setting the LD random seed to -13566428 +60: Setting the LD random seed to -285212709 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -260361,7 +260825,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -60: Setting the LD random seed to 2128969470 +60: Setting the LD random seed to 1033128958 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -260409,7 +260873,7 @@ 60: Run end step 200000 60: Run end time 200 ps 60: -60: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (167 ms) +60: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (160 ms) 60: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -260444,7 +260908,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -60: Setting the LD random seed to 1810357674 +60: Setting the LD random seed to -268512259 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -260474,7 +260938,7 @@ 60: Run end step 100000 60: Run end time 100 ps 60: -60: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (167 ms) +60: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (160 ms) 60: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -260510,7 +260974,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 60: Setting nsteps to 102 60: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -60: Setting the LD random seed to -1354842643 +60: Setting the LD random seed to -144385 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -260539,7 +261003,7 @@ 60: Run end step 102 60: Run end time 0.102 ps 60: -60: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (167 ms) +60: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (159 ms) 60: [ RUN ] ConvertTprTest.generateVelocitiesTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -260574,7 +261038,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -60: Setting the LD random seed to 2147327819 +60: Setting the LD random seed to -34867487 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -260586,8 +261050,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] ConvertTprTest.generateVelocitiesTest (169 ms) -60: [----------] 4 tests from ConvertTprTest (672 ms total) +60: [ OK ] ConvertTprTest.generateVelocitiesTest (162 ms) +60: [----------] 4 tests from ConvertTprTest (643 ms total) 60: 60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -261144,9 +261608,9 @@ 60: [----------] 30 tests from Works/TrjconvDumpTest (9 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 62 tests from 7 test suites ran. (1058 ms total) +60: [==========] 62 tests from 7 test suites ran. (1029 ms total) 60: [ PASSED ] 62 tests. -60/91 Test #60: ToolUnitTests ................................ Passed 1.28 sec +60/91 Test #60: ToolUnitTests ................................ Passed 1.23 sec test 61 Start 61: FileIOTests @@ -261173,10 +261637,10 @@ 61: 61: [----------] 2 tests from FileMD5Test 61: [ RUN ] FileMD5Test.CanComputeMD5 -61: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) +61: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 61: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 61: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -61: [----------] 2 tests from FileMD5Test (0 ms total) +61: [----------] 2 tests from FileMD5Test (1 ms total) 61: 61: [----------] 4 tests from FileTypeTest 61: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -261206,8 +261670,8 @@ 61: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 61: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 61: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -61: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) -61: [----------] 4 tests from MrcDensityMap (0 ms total) +61: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) +61: [----------] 4 tests from MrcDensityMap (2 ms total) 61: 61: [----------] 8 tests from MrcDensityMapHeaderTest 61: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -261320,7 +261784,7 @@ 61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 61: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -61: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) +61: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 61: 61: [----------] 360 tests from FileTypeMatch/FileTypeTest 61: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -262043,7 +262507,7 @@ 61: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 61: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 61: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -61: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) +61: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) 61: 61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 61: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 @@ -262054,12 +262518,12 @@ 61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 61: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) +61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 413 tests from 15 test suites ran. (5 ms total) +61: [==========] 413 tests from 15 test suites ran. (12 ms total) 61: [ PASSED ] 413 tests. -61/91 Test #61: FileIOTests .................................. Passed 0.16 sec +61/91 Test #61: FileIOTests .................................. Passed 0.24 sec test 62 Start 62: SelectionUnitTests @@ -262104,7 +262568,7 @@ 62: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 62: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 62: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -62: [----------] 15 tests from IndexBlockTest (1 ms total) +62: [----------] 15 tests from IndexBlockTest (2 ms total) 62: 62: [----------] 11 tests from IndexMapTest 62: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -262129,7 +262593,7 @@ 62: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 62: [ RUN ] IndexMapTest.HandlesMultipleRequests 62: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -62: [----------] 11 tests from IndexMapTest (1 ms total) +62: [----------] 11 tests from IndexMapTest (3 ms total) 62: 62: [----------] 3 tests from IndexGroupsAndNamesTest 62: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -262142,23 +262606,23 @@ 62: 62: [----------] 15 tests from NeighborhoodSearchTest 62: [ RUN ] NeighborhoodSearchTest.SimpleSearch -62: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) +62: [ OK ] NeighborhoodSearchTest.SimpleSearch (23 ms) 62: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -62: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) +62: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (17 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchBox -62: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -62: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -62: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -62: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox 62: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) 62: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 62: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -62: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (21 ms) +62: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (27 ms) 62: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 62: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 62: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -262171,7 +262635,7 @@ 62: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 62: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -62: [----------] 15 tests from NeighborhoodSearchTest (53 ms total) +62: [----------] 15 tests from NeighborhoodSearchTest (88 ms total) 62: 62: [----------] 13 tests from PositionCalculationTest 62: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -262352,11 +262816,11 @@ 62: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 62: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -62: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 62: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -62: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) 62: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 62: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 62: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology @@ -262442,8 +262906,8 @@ 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 62: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -62: [----------] 70 tests from SelectionCollectionDataTest (34 ms total) +62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) +62: [----------] 70 tests from SelectionCollectionDataTest (33 ms total) 62: 62: [----------] 17 tests from SelectionOptionTest 62: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -262504,9 +262968,9 @@ 62: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 201 tests from 11 test suites ran. (108 ms total) +62: [==========] 201 tests from 11 test suites ran. (144 ms total) 62: [ PASSED ] 201 tests. -62/91 Test #62: SelectionUnitTests ........................... Passed 0.28 sec +62/91 Test #62: SelectionUnitTests ........................... Passed 0.35 sec test 63 Start 63: MdrunOutputTests @@ -262517,8 +262981,8 @@ 63: [----------] Global test environment set-up. 63: [----------] 1 test from MdrunTest 63: [ RUN ] MdrunTest.WritesHelp -63: [ OK ] MdrunTest.WritesHelp (5 ms) -63: [----------] 1 test from MdrunTest (5 ms total) +63: [ OK ] MdrunTest.WritesHelp (11 ms) +63: [----------] 1 test from MdrunTest (11 ms total) 63: 63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -262550,7 +263014,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -8407309 +63: Setting the LD random seed to -545260070 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -262571,9 +263035,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.003 0.002 195.0 +63: Time: 0.004 0.002 194.2 63: (ns/day) (hour/ns) -63: Performance: 104.842 0.229 +63: Performance: 79.663 0.301 63: Reading frame 0 time 0.000 63: # Atoms 6 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -262588,7 +263052,7 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (6 ms) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (11 ms) 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -262618,7 +263082,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to 2147410759 +63: Setting the LD random seed to -40763397 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -262639,9 +263103,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.006 0.003 196.1 +63: Time: 0.001 0.001 184.7 63: (ns/day) (hour/ns) -63: Performance: 52.505 0.457 +63: Performance: 256.195 0.094 63: Reading frame 0 time 0.000 63: # Atoms 6 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -262656,7 +263120,7 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (6 ms) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (8 ms) 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -262686,7 +263150,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -16674 +63: Setting the LD random seed to 1064099697 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -262707,9 +263171,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 188.2 +63: Time: 0.001 0.001 185.9 63: (ns/day) (hour/ns) -63: Performance: 275.790 0.087 +63: Performance: 279.836 0.086 63: Reading frame 0 time 0.000 63: # Atoms 3 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -262724,8 +263188,8 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (4 ms) -63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (18 ms total) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (6 ms) +63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (26 ms total) 63: 63: [----------] 2 tests from Argon12/OutputFiles 63: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -262776,10 +263240,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 192.5 +63: Time: 0.002 0.001 191.4 63: (ns/day) (hour/ns) -63: Performance: 1684.143 0.014 -63: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (5 ms) +63: Performance: 1717.478 0.014 +63: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (6 ms) 63: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -262828,11 +263292,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.005 0.002 197.7 +63: Time: 0.002 0.001 196.1 63: (ns/day) (hour/ns) -63: Performance: 626.459 0.038 +63: Performance: 1271.799 0.019 63: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (6 ms) -63: [----------] 2 tests from Argon12/OutputFiles (11 ms total) +63: [----------] 2 tests from Argon12/OutputFiles (12 ms total) 63: 63: [----------] 3 tests from MdrunCanWrite/Trajectories 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -262858,7 +263322,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to -1610874889 +63: Setting the LD random seed to -153436197 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -262879,9 +263343,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.005 0.003 196.6 +63: Time: 0.006 0.003 196.7 63: (ns/day) (hour/ns) -63: Performance: 235.164 0.102 +63: Performance: 216.259 0.111 63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (9 ms) 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 63: Number of degrees of freedom in T-Coupling group System is 12.00 @@ -262906,7 +263370,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to -7376961 +63: Setting the LD random seed to 1873734847 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -262927,9 +263391,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.004 0.002 195.8 +63: Time: 0.004 0.002 195.5 63: (ns/day) (hour/ns) -63: Performance: 304.637 0.079 +63: Performance: 311.063 0.077 63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (7 ms) 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 63: Number of degrees of freedom in T-Coupling group System is 12.00 @@ -262954,7 +263418,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to -1032860032 +63: Setting the LD random seed to -1075052545 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -262975,11 +263439,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.004 0.002 196.0 +63: Time: 0.003 0.001 194.5 63: (ns/day) (hour/ns) -63: Performance: 270.814 0.089 -63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (8 ms) -63: [----------] 3 tests from MdrunCanWrite/Trajectories (25 ms total) +63: Performance: 427.272 0.056 +63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (7 ms) +63: [----------] 3 tests from MdrunCanWrite/Trajectories (24 ms total) 63: 63: [----------] 3 tests from MdrunCanWrite/NptTrajectories 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -263005,7 +263469,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 2147471359 +63: Setting the LD random seed to -605038817 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -263026,10 +263490,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.008 0.004 197.3 +63: Time: 0.001 0.001 190.1 63: (ns/day) (hour/ns) -63: Performance: 60.509 0.397 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (18 ms) +63: Performance: 371.172 0.065 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms) 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 63: 63: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -263061,7 +263525,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -4592749 +63: Setting the LD random seed to 1599537117 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -263082,10 +263546,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 191.5 +63: Time: 0.001 0.001 189.3 63: (ns/day) (hour/ns) -63: Performance: 239.305 0.100 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (6 ms) +63: Performance: 386.616 0.062 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms) 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 63: Number of degrees of freedom in T-Coupling group System is 12.00 63: @@ -263109,7 +263573,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -93364803 +63: Setting the LD random seed to -47351685 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -263130,16 +263594,16 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.002 0.001 186.6 +63: Time: 0.002 0.001 192.0 63: (ns/day) (hour/ns) -63: Performance: 289.139 0.083 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (7 ms) -63: [----------] 3 tests from MdrunCanWrite/NptTrajectories (32 ms total) +63: Performance: 281.284 0.085 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms) +63: [----------] 3 tests from MdrunCanWrite/NptTrajectories (17 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 12 tests from 5 test suites ran. (110 ms total) +63: [==========] 12 tests from 5 test suites ran. (117 ms total) 63: [ PASSED ] 12 tests. -63/91 Test #63: MdrunOutputTests ............................. Passed 0.25 sec +63/91 Test #63: MdrunOutputTests ............................. Passed 0.33 sec test 64 Start 64: MdrunModulesTests @@ -263176,7 +263640,7 @@ 64: Maximum force = 4.5099883e+03 on atom 3 64: Norm of force = 1.6816849e+03 64: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1876917662 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2141182397 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: @@ -263211,7 +263675,7 @@ 64: Maximum force = 7.3954834e+03 on atom 2 64: Norm of force = 2.7825089e+03 64: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -36372689 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1084260370 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: @@ -263250,7 +263714,7 @@ 64: Maximum force = 7.4724795e+03 on atom 2 64: Norm of force = 2.7758003e+03 64: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -68182443 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1745954875 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: @@ -263287,14 +263751,14 @@ 64: Maximum force = 4.5099883e+03 on atom 3 64: Norm of force = 1.6816849e+03 64: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1977311166 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -211026018 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (7 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (6 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -263322,7 +263786,7 @@ 64: Maximum force = 6.7827656e+03 on atom 2 64: Norm of force = 1.9608866e+03 64: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1377854465 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -615403268 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: @@ -263358,7 +263822,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'Argon' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -1142073377 +64: Setting the LD random seed to 1744301023 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: @@ -263377,9 +263841,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.012 0.006 198.0 +64: Time: 0.004 0.002 195.6 64: (ns/day) (hour/ns) -64: Performance: 41.378 0.580 +64: Performance: 124.933 0.192 64: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 64: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 64: Can not increase nstlist because an NVE ensemble is used @@ -263398,12 +263862,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.002 0.001 190.2 +64: Time: 0.001 0.001 187.7 64: (ns/day) (hour/ns) -64: Performance: 514.902 0.047 +64: Performance: 637.109 0.038 64: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (14 ms) -64: [----------] 9 tests from DensityFittingTest (57 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (10 ms) +64: [----------] 9 tests from DensityFittingTest (52 ms total) 64: 64: [----------] 4 tests from MimicTest 64: [ RUN ] MimicTest.OneQuantumMol @@ -263447,11 +263911,11 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 184.9 +64: Time: 0.000 0.000 184.6 64: (ns/day) (hour/ns) -64: Performance: 408.555 0.059 +64: Performance: 430.389 0.056 64: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1462849023 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1945960189 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -263498,15 +263962,15 @@ 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 18 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 184.5 +64: Time: 0.000 0.000 183.4 64: (ns/day) (hour/ns) -64: Performance: 418.462 0.057 +64: Performance: 430.901 0.056 64: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -270631057 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -314582337 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -263515,7 +263979,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.AllQuantumMol (5 ms) +64: [ OK ] MimicTest.AllQuantumMol (4 ms) 64: [ RUN ] MimicTest.TwoQuantumMol 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -263553,15 +264017,15 @@ 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 17 % of the run time was spent in pair search, +64: NOTE: 16 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 184.6 +64: Time: 0.000 0.000 184.3 64: (ns/day) (hour/ns) -64: Performance: 411.337 0.058 +64: Performance: 437.139 0.055 64: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1577058047 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1826545242 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -263608,15 +264072,15 @@ 64: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 13 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 189.2 +64: Time: 0.001 0.000 190.9 64: (ns/day) (hour/ns) -64: Performance: 249.750 0.096 +64: Performance: 275.790 0.087 64: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -370245698 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -268649142 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -263633,8 +264097,8 @@ 64: Note that mdrun will redetermine rlist based on the actual pair-list setup 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.BondCuts (12 ms) -64: [----------] 4 tests from MimicTest (27 ms total) +64: [ OK ] MimicTest.BondCuts (10 ms) +64: [----------] 4 tests from MimicTest (25 ms total) 64: 64: [----------] 2 tests from WithIntegrator/ImdTest 64: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -263672,11 +264136,11 @@ 64: IMD: Pulling from IMD remote is enabled (-imdpull). 64: IMD: Setting port for connection requests to 0. 64: IMD: Setting up incoming socket. -64: IMD: Listening for IMD connection on port 56595. +64: IMD: Listening for IMD connection on port 59543. 64: IMD: -imdwait not set, starting simulation. 64: starting mdrun 'Glycine' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -1109616129 +64: Setting the LD random seed to -394865025 64: 64: Generated 20503 of the 20503 non-bonded parameter combinations 64: @@ -263697,10 +264161,10 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.002 0.001 186.5 +64: Time: 0.002 0.001 192.6 64: (ns/day) (hour/ns) -64: Performance: 392.124 0.061 -64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (63 ms) +64: Performance: 488.833 0.049 +64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (57 ms) 64: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -263733,7 +264197,7 @@ 64: IMD: Pulling from IMD remote is enabled (-imdpull). 64: IMD: Setting port for connection requests to 0. 64: IMD: Setting up incoming socket. -64: IMD: Listening for IMD connection on port 45703. +64: IMD: Listening for IMD connection on port 37961. 64: IMD: -imdwait not set, starting simulation. 64: 64: Steepest Descents: @@ -263749,7 +264213,7 @@ 64: Potential Energy = 1.1977061e+03 64: Maximum force = 1.7794875e+04 on atom 9 64: Norm of force = 7.8732895e+03 -64: Setting the LD random seed to -1414148 +64: Setting the LD random seed to -1755458243 64: 64: Generated 20503 of the 20503 non-bonded parameter combinations 64: @@ -263758,13 +264222,13 @@ 64: Excluding 3 bonded neighbours molecule type 'Glycine' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (121 ms) -64: [----------] 2 tests from WithIntegrator/ImdTest (185 ms total) +64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (52 ms) +64: [----------] 2 tests from WithIntegrator/ImdTest (110 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 15 tests from 3 test suites ran. (289 ms total) +64: [==========] 15 tests from 3 test suites ran. (206 ms total) 64: [ PASSED ] 15 tests. -64/91 Test #64: MdrunModulesTests ............................ Passed 0.44 sec +64/91 Test #64: MdrunModulesTests ............................ Passed 0.41 sec test 65 Start 65: MdrunIOTests @@ -263795,7 +264259,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to -406913047 +65: Setting the LD random seed to -69668872 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -263812,7 +264276,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.EmptyMdpFileWorks (4 ms) +65: [ OK ] GromppTest.EmptyMdpFileWorks (6 ms) 65: [ RUN ] GromppTest.SimulatedAnnealingWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -263840,7 +264304,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to -6691525 +65: Setting the LD random seed to -1612228614 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -263857,7 +264321,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.SimulatedAnnealingWorks (3 ms) +65: [ OK ] GromppTest.SimulatedAnnealingWorks (5 ms) 65: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -263891,7 +264355,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to -151681153 +65: Setting the LD random seed to -201327426 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -263908,7 +264372,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) +65: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (5 ms) 65: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError 65: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (0 ms) 65: [ RUN ] GromppTest.HandlesMaxwarn @@ -263934,7 +264398,7 @@ 65: There were 2 NOTEs 65: 65: There was 1 WARNING -65: Setting the LD random seed to -675550009 +65: Setting the LD random seed to -11010819 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -263951,7 +264415,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.HandlesMaxwarn (3 ms) +65: [ OK ] GromppTest.HandlesMaxwarn (4 ms) 65: [ RUN ] GromppTest.MaxwarnShouldBePositive 65: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 65: [ RUN ] GromppTest.ValidTransformationCoord @@ -263982,7 +264446,7 @@ 65: 2 3 2 0.613 nm 0.000 nm 65: 65: There were 3 NOTEs -65: Setting the LD random seed to 2121235387 +65: Setting the LD random seed to -14717515 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -263999,7 +264463,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.ValidTransformationCoord (5 ms) +65: [ OK ] GromppTest.ValidTransformationCoord (6 ms) 65: [ RUN ] GromppTest.InvalidTransformationCoord 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -264025,7 +264489,7 @@ 65: 1 3 5 65: 2 3 2 0.613 nm 0.000 nm 65: 1 3 5 -65: 2 3 2 Setting the LD random seed to -1174407171 +65: 2 3 2 Setting the LD random seed to 1845362655 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -264040,10 +264504,10 @@ 65: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 65: 65: Note that mdrun will redetermine rlist based on the actual pair-list setup -65: [ OK ] GromppTest.InvalidTransformationCoord (4 ms) +65: [ OK ] GromppTest.InvalidTransformationCoord (5 ms) 65: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 65: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms) -65: [----------] 9 tests from GromppTest (28 ms total) +65: [----------] 9 tests from GromppTest (35 ms total) 65: 65: [----------] 6 tests from MdrunTerminationTest 65: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -264070,7 +264534,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -59769551 +65: Setting the LD random seed to 2145386349 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -264091,9 +264555,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.002 194.7 +65: Time: 0.004 0.002 195.0 65: (ns/day) (hour/ns) -65: Performance: 150.535 0.159 +65: Performance: 125.611 0.191 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Setting nsteps to 4 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -264130,9 +264594,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 188.0 +65: Time: 0.002 0.001 174.4 65: (ns/day) (hour/ns) -65: Performance: 424.839 0.056 +65: Performance: 238.361 0.101 65: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (11 ms) 65: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 65: Generating 1-4 interactions: fudge = 0.5 @@ -264159,8 +264623,8 @@ 65: starting mdrun 'spc2' 65: 100 steps, 0.1 ps. 65: -65: Step 13: Run time exceeded 0.000 hours, will terminate the run within 200 steps -65: Setting the LD random seed to -167788620 +65: Step 12: Run time exceeded 0.000 hours, will terminate the run within 200 steps +65: Setting the LD random seed to -369148038 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -264180,13 +264644,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 31 % of the run time was spent in pair search, +65: NOTE: 29 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.005 0.002 196.7 +65: Time: 0.005 0.003 197.1 65: (ns/day) (hour/ns) -65: Performance: 3612.077 0.007 +65: Performance: 3173.054 0.008 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Setting nsteps to 102 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -264223,9 +264687,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 188.8 +65: Time: 0.001 0.001 186.9 65: (ns/day) (hour/ns) -65: Performance: 358.800 0.067 +65: Performance: 465.595 0.052 65: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (10 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 65: Generating 1-4 interactions: fudge = 0.5 @@ -264251,7 +264715,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -1629499681 +65: Setting the LD random seed to -622854230 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -264272,9 +264736,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 188.0 +65: Time: 0.001 0.001 186.4 65: (ns/day) (hour/ns) -65: Performance: 431.243 0.056 +65: Performance: 503.316 0.048 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Setting nsteps to 4 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -264311,9 +264775,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.002 194.7 +65: Time: 0.001 0.000 192.4 65: (ns/day) (hour/ns) -65: Performance: 144.974 0.166 +65: Performance: 531.880 0.045 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Setting nsteps to 6 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -264350,9 +264814,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 192.2 +65: Time: 0.001 0.000 191.7 65: (ns/day) (hour/ns) -65: Performance: 439.613 0.055 +65: Performance: 537.667 0.045 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Setting nsteps to 8 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -264389,9 +264853,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 193.3 +65: Time: 0.001 0.000 192.0 65: (ns/day) (hour/ns) -65: Performance: 415.582 0.058 +65: Performance: 538.733 0.045 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -264406,14 +264870,14 @@ 65: starting mdrun 'spc2' 65: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 65: -65: NOTE: 23 % of the run time was spent in pair search, +65: NOTE: 21 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.000 0.000 170.2 +65: Time: 0.000 0.000 169.1 65: (ns/day) (hour/ns) -65: Performance: 628.055 0.038 -65: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (19 ms) +65: Performance: 651.777 0.037 +65: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (16 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -264438,7 +264902,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -496797233 +65: Setting the LD random seed to -662657 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -264459,9 +264923,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 185.3 +65: Time: 0.001 0.000 186.7 65: (ns/day) (hour/ns) -65: Performance: 496.422 0.048 +65: Performance: 553.546 0.043 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Setting nsteps to 4 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -264498,10 +264962,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.049 0.025 199.6 +65: Time: 0.001 0.000 187.4 65: (ns/day) (hour/ns) -65: Performance: 17.450 1.375 -65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (39 ms) +65: Performance: 900.119 0.027 +65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (7 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -264526,7 +264990,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -440456801 +65: Setting the LD random seed to -1117790274 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -264546,10 +265010,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 13 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 187.7 +65: Time: 0.001 0.001 188.3 65: (ns/day) (hour/ns) -65: Performance: 482.969 0.050 +65: Performance: 476.826 0.050 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Setting nsteps to 4 65: Input file: @@ -264594,7 +265061,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -541074569 +65: Setting the LD random seed to -14778625 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -264615,9 +265082,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 186.2 +65: Time: 0.001 0.000 186.5 65: (ns/day) (hour/ns) -65: Performance: 586.388 0.041 +65: Performance: 597.015 0.040 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Setting nsteps to 4 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -264654,11 +265121,11 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 193.3 +65: Time: 0.001 0.001 194.1 65: (ns/day) (hour/ns) -65: Performance: 475.991 0.050 +65: Performance: 413.213 0.058 65: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (7 ms) -65: [----------] 6 tests from MdrunTerminationTest (94 ms total) +65: [----------] 6 tests from MdrunTerminationTest (59 ms total) 65: 65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 65: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -264719,13 +265186,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.008 0.004 197.3 +65: Time: 0.002 0.001 185.9 65: (ns/day) (hour/ns) -65: Performance: 369.761 0.065 +65: Performance: 1549.055 0.015 65: trr version: GMX_trn_file (single precision) 65: 65: -65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (8 ms) +65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (4 ms) 65: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -264783,17 +265250,14 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 12 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.060 0.030 199.7 +65: Time: 0.002 0.001 196.2 65: (ns/day) (hour/ns) -65: Performance: 48.564 0.494 +65: Performance: 1253.682 0.019 65: 65: -65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (35 ms) -65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (44 ms total) +65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (4 ms) +65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (9 ms total) 65: 65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -264875,9 +265339,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 192.6 +65: Time: 0.001 0.001 192.3 65: (ns/day) (hour/ns) -65: Performance: 1203.241 0.020 +65: Performance: 2068.702 0.012 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -264894,9 +265358,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 191.1 +65: Time: 0.001 0.001 190.2 65: (ns/day) (hour/ns) -65: Performance: 1121.558 0.021 +65: Performance: 1394.992 0.017 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -264913,13 +265377,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 191.1 +65: Time: 0.001 0.001 190.6 65: (ns/day) (hour/ns) -65: Performance: 912.050 0.026 +65: Performance: 1304.075 0.018 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -264999,9 +265463,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 191.8 +65: Time: 0.001 0.001 191.9 65: (ns/day) (hour/ns) -65: Performance: 1916.800 0.013 +65: Performance: 2108.348 0.011 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -265018,9 +265482,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.074 0.037 199.7 +65: Time: 0.001 0.001 190.2 65: (ns/day) (hour/ns) -65: Performance: 20.895 1.149 +65: Performance: 1401.586 0.017 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -265036,17 +265500,14 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 11 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.032 0.016 199.5 +65: Time: 0.001 0.001 190.6 65: (ns/day) (hour/ns) -65: Performance: 48.936 0.490 +65: Performance: 1311.416 0.018 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (77 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -265126,9 +265587,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 195.3 +65: Time: 0.002 0.001 195.7 65: (ns/day) (hour/ns) -65: Performance: 1611.034 0.015 +65: Performance: 1571.981 0.015 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -265147,7 +265608,7 @@ 65: Core t (s) Wall t (s) (%) 65: Time: 0.001 0.001 194.7 65: (ns/day) (hour/ns) -65: Performance: 1083.552 0.022 +65: Performance: 1050.061 0.023 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -265164,9 +265625,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 191.9 +65: Time: 0.002 0.001 192.1 65: (ns/day) (hour/ns) -65: Performance: 1011.943 0.024 +65: Performance: 992.843 0.024 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file @@ -265250,9 +265711,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 191.1 +65: Time: 0.002 0.001 195.5 65: (ns/day) (hour/ns) -65: Performance: 1664.126 0.014 +65: Performance: 1617.378 0.015 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -265269,9 +265730,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 195.3 +65: Time: 0.001 0.001 194.3 65: (ns/day) (hour/ns) -65: Performance: 783.824 0.031 +65: Performance: 1063.414 0.023 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -265288,9 +265749,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 192.2 +65: Time: 0.001 0.001 191.2 65: (ns/day) (hour/ns) -65: Performance: 861.233 0.028 +65: Performance: 993.146 0.024 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file @@ -265363,9 +265824,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 192.4 +65: Time: 0.001 0.001 192.8 65: (ns/day) (hour/ns) -65: Performance: 2264.092 0.011 +65: Performance: 2101.157 0.011 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -265381,9 +265842,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 190.9 +65: Time: 0.001 0.001 191.4 65: (ns/day) (hour/ns) -65: Performance: 1419.274 0.017 +65: Performance: 1394.395 0.017 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -265399,9 +265860,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 192.1 +65: Time: 0.001 0.001 191.8 65: (ns/day) (hour/ns) -65: Performance: 1280.522 0.019 +65: Performance: 1323.657 0.018 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file @@ -265476,9 +265937,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 192.6 +65: Time: 0.002 0.001 194.6 65: (ns/day) (hour/ns) -65: Performance: 2323.875 0.010 +65: Performance: 1568.379 0.015 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 65: @@ -265496,9 +265957,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 194.0 +65: Time: 0.001 0.001 191.5 65: (ns/day) (hour/ns) -65: Performance: 772.499 0.031 +65: Performance: 1407.028 0.017 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 65: @@ -265516,13 +265977,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 193.5 +65: Time: 0.001 0.001 192.2 65: (ns/day) (hour/ns) -65: Performance: 961.241 0.025 +65: Performance: 1272.529 0.019 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (11 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (10 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -265591,9 +266052,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.004 0.002 196.7 +65: Time: 0.001 0.001 193.0 65: (ns/day) (hour/ns) -65: Performance: 734.103 0.033 +65: Performance: 2079.174 0.012 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -265609,9 +266070,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 193.9 +65: Time: 0.001 0.001 191.6 65: (ns/day) (hour/ns) -65: Performance: 745.825 0.032 +65: Performance: 1391.421 0.017 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -265627,13 +266088,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 193.3 +65: Time: 0.001 0.001 191.9 65: (ns/day) (hour/ns) -65: Performance: 642.026 0.037 +65: Performance: 1324.732 0.018 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (13 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (10 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -265704,9 +266165,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 192.2 +65: Time: 0.001 0.001 192.7 65: (ns/day) (hour/ns) -65: Performance: 2199.427 0.011 +65: Performance: 2114.862 0.011 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -265724,9 +266185,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 190.8 +65: Time: 0.001 0.001 191.1 65: (ns/day) (hour/ns) -65: Performance: 1445.056 0.017 +65: Performance: 1393.204 0.017 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -265744,9 +266205,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 190.6 +65: Time: 0.001 0.001 190.7 65: (ns/day) (hour/ns) -65: Performance: 1337.773 0.018 +65: Performance: 1327.969 0.018 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file @@ -265850,9 +266311,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 190.7 +65: Time: 0.001 0.001 191.7 65: (ns/day) (hour/ns) -65: Performance: 2220.034 0.011 +65: Performance: 1988.571 0.012 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -265869,9 +266330,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 188.9 +65: Time: 0.001 0.001 189.5 65: (ns/day) (hour/ns) -65: Performance: 1491.990 0.016 +65: Performance: 1388.459 0.017 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -265888,9 +266349,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 190.4 +65: Time: 0.001 0.001 190.3 65: (ns/day) (hour/ns) -65: Performance: 1277.513 0.019 +65: Performance: 1252.012 0.019 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file @@ -265994,9 +266455,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.051 0.026 199.7 +65: Time: 0.001 0.001 191.5 65: (ns/day) (hour/ns) -65: Performance: 57.402 0.418 +65: Performance: 2065.927 0.012 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266013,9 +266474,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 188.4 +65: Time: 0.002 0.001 191.9 65: (ns/day) (hour/ns) -65: Performance: 1407.635 0.017 +65: Performance: 938.829 0.026 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266032,13 +266493,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 190.3 +65: Time: 0.001 0.001 190.6 65: (ns/day) (hour/ns) -65: Performance: 1284.051 0.019 +65: Performance: 1283.546 0.019 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (39 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (10 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -266138,9 +266599,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.168 0.084 199.9 +65: Time: 0.002 0.001 195.2 65: (ns/day) (hour/ns) -65: Performance: 17.472 1.374 +65: Performance: 1564.397 0.015 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266157,9 +266618,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.053 0.027 199.7 +65: Time: 0.001 0.001 194.2 65: (ns/day) (hour/ns) -65: Performance: 29.159 0.823 +65: Performance: 1042.010 0.023 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266176,13 +266637,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.106 0.053 199.8 +65: Time: 0.001 0.001 192.1 65: (ns/day) (hour/ns) -65: Performance: 14.703 1.632 +65: Performance: 1002.610 0.024 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (179 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (11 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -266281,10 +266742,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 18 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.055 0.028 199.8 +65: Time: 0.002 0.001 195.8 65: (ns/day) (hour/ns) -65: Performance: 52.910 0.454 +65: Performance: 1274.957 0.019 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266301,9 +266765,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 193.6 +65: Time: 0.001 0.001 194.3 65: (ns/day) (hour/ns) -65: Performance: 1033.425 0.023 +65: Performance: 1049.386 0.023 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266320,13 +266784,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.086 0.043 199.8 +65: Time: 0.002 0.001 192.7 65: (ns/day) (hour/ns) -65: Performance: 18.142 1.323 +65: Performance: 984.155 0.024 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (86 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (11 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -266413,9 +266877,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.021 0.010 198.9 +65: Time: 0.001 0.001 191.8 65: (ns/day) (hour/ns) -65: Performance: 141.714 0.169 +65: Performance: 2003.445 0.012 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266431,9 +266895,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.079 0.040 199.7 +65: Time: 0.001 0.001 190.2 65: (ns/day) (hour/ns) -65: Performance: 19.648 1.222 +65: Performance: 1408.243 0.017 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266449,13 +266913,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 190.9 +65: Time: 0.001 0.001 190.3 65: (ns/day) (hour/ns) -65: Performance: 1076.755 0.022 +65: Performance: 1323.120 0.018 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (64 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (10 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -266544,9 +267008,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.043 0.021 199.5 +65: Time: 0.001 0.001 191.9 65: (ns/day) (hour/ns) -65: Performance: 68.503 0.350 +65: Performance: 2102.592 0.011 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 65: @@ -266564,9 +267028,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.007 0.004 197.4 +65: Time: 0.001 0.001 190.4 65: (ns/day) (hour/ns) -65: Performance: 221.448 0.108 +65: Performance: 1372.681 0.017 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 65: @@ -266584,13 +267048,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.035 0.017 199.6 +65: Time: 0.001 0.001 191.2 65: (ns/day) (hour/ns) -65: Performance: 44.925 0.534 +65: Performance: 1072.506 0.022 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (59 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (13 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -266677,9 +267141,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 192.7 +65: Time: 0.001 0.001 193.2 65: (ns/day) (hour/ns) -65: Performance: 1934.860 0.012 +65: Performance: 1913.822 0.013 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266695,9 +267159,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.088 0.044 199.8 +65: Time: 0.001 0.001 191.2 65: (ns/day) (hour/ns) -65: Performance: 17.715 1.355 +65: Performance: 1316.710 0.018 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266713,13 +267177,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.087 0.044 199.8 +65: Time: 0.001 0.001 191.4 65: (ns/day) (hour/ns) -65: Performance: 17.776 1.350 +65: Performance: 1250.572 0.019 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (102 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (10 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -266808,9 +267272,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.148 0.074 199.9 +65: Time: 0.001 0.001 192.9 65: (ns/day) (hour/ns) -65: Performance: 19.889 1.207 +65: Performance: 1994.365 0.012 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 65: @@ -266828,9 +267292,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.002 193.8 +65: Time: 0.001 0.001 191.2 65: (ns/day) (hour/ns) -65: Performance: 514.512 0.047 +65: Performance: 1309.310 0.018 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 65: @@ -266848,13 +267312,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.084 0.042 199.8 +65: Time: 0.001 0.001 190.9 65: (ns/day) (hour/ns) -65: Performance: 18.542 1.294 +65: Performance: 1251.051 0.019 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (132 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (10 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -266999,13 +267463,10 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 13 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.032 0.016 199.4 +65: Time: 0.004 0.002 195.9 65: (ns/day) (hour/ns) -65: Performance: 92.413 0.260 +65: Performance: 663.500 0.036 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -267024,9 +267485,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 192.8 +65: Time: 0.002 0.001 193.1 65: (ns/day) (hour/ns) -65: Performance: 718.548 0.033 +65: Performance: 661.024 0.036 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -267045,13 +267506,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 192.3 +65: Time: 0.002 0.001 193.3 65: (ns/day) (hour/ns) -65: Performance: 716.339 0.034 +65: Performance: 627.813 0.038 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (59 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (26 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -267197,9 +267658,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.004 0.002 195.4 +65: Time: 0.004 0.002 196.0 65: (ns/day) (hour/ns) -65: Performance: 755.345 0.032 +65: Performance: 649.304 0.037 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -267218,9 +267679,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 192.1 +65: Time: 0.002 0.001 193.3 65: (ns/day) (hour/ns) -65: Performance: 742.598 0.032 +65: Performance: 647.892 0.037 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -267239,9 +267700,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 192.5 +65: Time: 0.002 0.001 192.6 65: (ns/day) (hour/ns) -65: Performance: 647.507 0.037 +65: Performance: 651.777 0.037 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file @@ -267390,13 +267851,10 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 21 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.020 0.010 198.7 +65: Time: 0.005 0.002 195.8 65: (ns/day) (hour/ns) -65: Performance: 147.031 0.163 +65: Performance: 626.395 0.038 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -267415,9 +267873,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.002 193.9 +65: Time: 0.002 0.001 193.4 65: (ns/day) (hour/ns) -65: Performance: 491.040 0.049 +65: Performance: 618.175 0.039 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -267436,13 +267894,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.004 0.002 191.0 +65: Time: 0.002 0.001 193.1 65: (ns/day) (hour/ns) -65: Performance: 337.524 0.071 +65: Performance: 601.529 0.040 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (55 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (26 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -267588,9 +268046,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.007 0.003 194.7 +65: Time: 0.005 0.002 196.2 65: (ns/day) (hour/ns) -65: Performance: 422.306 0.057 +65: Performance: 630.498 0.038 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -267609,9 +268067,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.004 0.002 192.8 +65: Time: 0.002 0.001 193.4 65: (ns/day) (hour/ns) -65: Performance: 346.451 0.069 +65: Performance: 608.147 0.039 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -267630,13 +268088,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.005 0.003 171.1 +65: Time: 0.003 0.001 193.5 65: (ns/day) (hour/ns) -65: Performance: 257.622 0.093 +65: Performance: 590.957 0.041 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (62 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (27 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -267769,9 +268227,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.005 0.003 195.9 +65: Time: 0.004 0.002 196.1 65: (ns/day) (hour/ns) -65: Performance: 538.702 0.045 +65: Performance: 656.780 0.037 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -267789,9 +268247,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.001 193.8 +65: Time: 0.002 0.001 193.3 65: (ns/day) (hour/ns) -65: Performance: 520.839 0.046 +65: Performance: 637.757 0.038 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -267809,13 +268267,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.004 0.002 194.8 +65: Time: 0.003 0.001 194.1 65: (ns/day) (hour/ns) -65: Performance: 419.646 0.057 +65: Performance: 566.723 0.042 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (75 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (47 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -267950,9 +268408,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.007 0.003 195.0 +65: Time: 0.004 0.002 196.1 65: (ns/day) (hour/ns) -65: Performance: 430.359 0.056 +65: Performance: 681.406 0.035 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 65: @@ -267972,9 +268430,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.002 192.5 +65: Time: 0.002 0.001 193.5 65: (ns/day) (hour/ns) -65: Performance: 518.108 0.046 +65: Performance: 642.279 0.037 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 65: @@ -267994,13 +268452,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.001 193.3 +65: Time: 0.002 0.001 193.5 65: (ns/day) (hour/ns) -65: Performance: 579.306 0.041 +65: Performance: 614.101 0.039 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (177 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (112 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -268133,9 +268591,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.007 0.003 197.2 +65: Time: 0.005 0.003 196.8 65: (ns/day) (hour/ns) -65: Performance: 444.455 0.054 +65: Performance: 538.231 0.045 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -268153,9 +268611,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.002 195.1 +65: Time: 0.003 0.002 194.9 65: (ns/day) (hour/ns) -65: Performance: 447.208 0.054 +65: Performance: 501.074 0.048 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -268173,13 +268631,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.045 0.022 199.6 +65: Time: 0.003 0.002 195.1 65: (ns/day) (hour/ns) -65: Performance: 34.627 0.693 +65: Performance: 464.005 0.052 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (78 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (44 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -268314,9 +268772,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.004 0.002 195.8 +65: Time: 0.005 0.003 196.8 65: (ns/day) (hour/ns) -65: Performance: 697.294 0.034 +65: Performance: 537.199 0.045 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 65: @@ -268336,9 +268794,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 193.5 +65: Time: 0.003 0.001 194.9 65: (ns/day) (hour/ns) -65: Performance: 652.951 0.037 +65: Performance: 520.672 0.046 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 65: @@ -268358,14 +268816,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.057 0.029 199.7 +65: Time: 0.003 0.001 194.5 65: (ns/day) (hour/ns) -65: Performance: 27.148 0.884 +65: Performance: 519.842 0.046 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (95 ms) -65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1466 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (60 ms) +65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (545 ms total) 65: 65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -268478,13 +268936,10 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 11 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.040 0.020 199.4 +65: Time: 0.003 0.002 194.1 65: (ns/day) (hour/ns) -65: Performance: 72.831 0.330 +65: Performance: 885.016 0.027 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268501,9 +268956,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.085 0.042 199.7 +65: Time: 0.003 0.002 193.6 65: (ns/day) (hour/ns) -65: Performance: 18.340 1.309 +65: Performance: 502.000 0.048 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268519,17 +268974,14 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 13 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.033 0.017 199.3 +65: Time: 0.002 0.001 192.3 65: (ns/day) (hour/ns) -65: Performance: 46.802 0.513 +65: Performance: 678.629 0.035 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (128 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (25 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -268641,9 +269093,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.001 193.2 +65: Time: 0.003 0.002 194.0 65: (ns/day) (hour/ns) -65: Performance: 1014.591 0.024 +65: Performance: 934.131 0.026 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268660,9 +269112,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.001 192.9 +65: Time: 0.003 0.002 194.2 65: (ns/day) (hour/ns) -65: Performance: 592.245 0.041 +65: Performance: 512.491 0.047 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268679,13 +269131,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 191.7 +65: Time: 0.002 0.001 189.4 65: (ns/day) (hour/ns) -65: Performance: 685.043 0.035 +65: Performance: 659.553 0.036 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (24 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (25 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -268797,9 +269249,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.005 0.003 197.6 +65: Time: 0.004 0.002 196.9 65: (ns/day) (hour/ns) -65: Performance: 539.882 0.044 +65: Performance: 733.753 0.033 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268816,9 +269268,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.001 195.9 +65: Time: 0.004 0.002 196.6 65: (ns/day) (hour/ns) -65: Performance: 533.534 0.045 +65: Performance: 418.193 0.057 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268835,9 +269287,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.001 191.1 +65: Time: 0.003 0.001 191.9 65: (ns/day) (hour/ns) -65: Performance: 548.334 0.044 +65: Performance: 520.672 0.046 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file @@ -268953,9 +269405,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.004 0.002 197.0 +65: Time: 0.004 0.002 197.1 65: (ns/day) (hour/ns) -65: Performance: 679.153 0.035 +65: Performance: 714.189 0.034 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268972,9 +269424,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.001 195.5 +65: Time: 0.004 0.002 196.5 65: (ns/day) (hour/ns) -65: Performance: 578.074 0.042 +65: Performance: 395.860 0.061 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268991,9 +269443,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.001 190.4 +65: Time: 0.003 0.002 191.8 65: (ns/day) (hour/ns) -65: Performance: 561.551 0.043 +65: Performance: 508.892 0.047 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file @@ -269096,9 +269548,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.055 0.028 199.6 +65: Time: 0.003 0.002 194.5 65: (ns/day) (hour/ns) -65: Performance: 53.241 0.451 +65: Performance: 853.150 0.028 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -269114,9 +269566,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.006 197.7 +65: Time: 0.003 0.002 193.8 65: (ns/day) (hour/ns) -65: Performance: 121.132 0.198 +65: Performance: 511.125 0.047 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -269132,13 +269584,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.001 192.5 +65: Time: 0.002 0.001 192.9 65: (ns/day) (hour/ns) -65: Performance: 590.636 0.041 +65: Performance: 602.641 0.040 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (92 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (47 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -269239,9 +269691,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.004 0.002 195.0 +65: Time: 0.003 0.002 194.3 65: (ns/day) (hour/ns) -65: Performance: 665.291 0.036 +65: Performance: 892.581 0.027 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 65: @@ -269259,9 +269711,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.005 0.002 192.1 +65: Time: 0.003 0.002 193.1 65: (ns/day) (hour/ns) -65: Performance: 320.855 0.075 +65: Performance: 503.627 0.048 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 65: @@ -269279,13 +269731,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 192.2 +65: Time: 0.002 0.001 193.1 65: (ns/day) (hour/ns) -65: Performance: 643.038 0.037 +65: Performance: 657.691 0.036 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (243 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (158 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -269384,9 +269836,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.004 0.002 194.7 +65: Time: 0.004 0.002 195.1 65: (ns/day) (hour/ns) -65: Performance: 760.943 0.032 +65: Performance: 810.818 0.030 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -269402,9 +269854,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.102 0.051 199.8 +65: Time: 0.004 0.002 194.7 65: (ns/day) (hour/ns) -65: Performance: 15.304 1.568 +65: Performance: 384.247 0.062 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -269420,13 +269872,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.121 0.060 199.8 +65: Time: 0.003 0.001 192.8 65: (ns/day) (hour/ns) -65: Performance: 12.864 1.866 +65: Performance: 581.164 0.041 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (181 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (41 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -269527,9 +269979,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.046 0.023 199.6 +65: Time: 0.003 0.002 194.7 65: (ns/day) (hour/ns) -65: Performance: 63.888 0.376 +65: Performance: 821.960 0.029 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 65: @@ -269547,9 +269999,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.108 0.054 199.7 +65: Time: 0.003 0.002 194.1 65: (ns/day) (hour/ns) -65: Performance: 14.437 1.662 +65: Performance: 468.807 0.051 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 65: @@ -269567,14 +270019,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 191.7 +65: Time: 0.003 0.001 192.3 65: (ns/day) (hour/ns) -65: Performance: 692.020 0.035 +65: Performance: 571.289 0.042 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (134 ms) -65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (857 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (47 ms) +65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (397 ms total) 65: 65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -269645,9 +270097,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 190.5 +65: Time: 0.001 0.001 191.5 65: (ns/day) (hour/ns) -65: Performance: 2173.816 0.011 +65: Performance: 2031.188 0.012 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -269663,9 +270115,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 191.0 +65: Time: 0.001 0.001 189.6 65: (ns/day) (hour/ns) -65: Performance: 1203.946 0.020 +65: Performance: 1322.583 0.018 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -269680,17 +270132,14 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 10 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.064 0.032 199.7 +65: Time: 0.001 0.001 190.6 65: (ns/day) (hour/ns) -65: Performance: 24.450 0.982 +65: Performance: 1254.420 0.019 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (43 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -269761,9 +270210,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.051 0.026 199.7 +65: Time: 0.001 0.001 191.2 65: (ns/day) (hour/ns) -65: Performance: 57.255 0.419 +65: Performance: 2061.089 0.012 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -269781,9 +270230,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 188.9 +65: Time: 0.001 0.001 189.6 65: (ns/day) (hour/ns) -65: Performance: 1370.374 0.018 +65: Performance: 1380.817 0.017 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -269801,13 +270250,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 189.7 +65: Time: 0.001 0.001 190.0 65: (ns/day) (hour/ns) -65: Performance: 1210.201 0.020 +65: Performance: 1291.168 0.019 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (38 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -269886,9 +270335,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 191.5 +65: Time: 0.001 0.001 192.2 65: (ns/day) (hour/ns) -65: Performance: 2119.227 0.011 +65: Performance: 2043.315 0.012 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -269904,9 +270353,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 190.2 +65: Time: 0.001 0.001 190.1 65: (ns/day) (hour/ns) -65: Performance: 1389.642 0.017 +65: Performance: 1396.784 0.017 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -269922,9 +270371,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 190.3 +65: Time: 0.001 0.001 190.4 65: (ns/day) (hour/ns) -65: Performance: 1313.528 0.018 +65: Performance: 1236.350 0.019 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file @@ -270009,9 +270458,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 191.3 +65: Time: 0.001 0.001 191.2 65: (ns/day) (hour/ns) -65: Performance: 2163.890 0.011 +65: Performance: 2133.908 0.011 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -270029,9 +270478,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 189.2 +65: Time: 0.001 0.001 190.2 65: (ns/day) (hour/ns) -65: Performance: 1403.999 0.017 +65: Performance: 1284.051 0.019 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -270049,9 +270498,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 189.7 +65: Time: 0.001 0.001 190.1 65: (ns/day) (hour/ns) -65: Performance: 1323.657 0.018 +65: Performance: 1305.118 0.018 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file @@ -270124,9 +270573,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 195.4 +65: Time: 0.002 0.001 195.1 65: (ns/day) (hour/ns) -65: Performance: 1410.715 0.017 +65: Performance: 1537.842 0.016 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -270142,9 +270591,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 195.6 +65: Time: 0.002 0.001 194.5 65: (ns/day) (hour/ns) -65: Performance: 684.899 0.035 +65: Performance: 967.514 0.025 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -270160,9 +270609,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 191.0 +65: Time: 0.002 0.001 191.4 65: (ns/day) (hour/ns) -65: Performance: 939.369 0.026 +65: Performance: 975.035 0.025 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file @@ -270237,9 +270686,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 194.7 +65: Time: 0.002 0.001 194.2 65: (ns/day) (hour/ns) -65: Performance: 1258.291 0.019 +65: Performance: 1555.313 0.015 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -270257,9 +270706,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 193.3 +65: Time: 0.001 0.001 193.6 65: (ns/day) (hour/ns) -65: Performance: 1053.453 0.023 +65: Performance: 1042.343 0.023 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -270277,9 +270726,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 189.8 +65: Time: 0.001 0.001 190.4 65: (ns/day) (hour/ns) -65: Performance: 978.252 0.025 +65: Performance: 989.830 0.024 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file @@ -270354,7 +270803,7 @@ 65: Core t (s) Wall t (s) (%) 65: Time: 0.002 0.001 195.7 65: (ns/day) (hour/ns) -65: Performance: 1206.068 0.020 +65: Performance: 1366.591 0.018 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -270370,9 +270819,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 194.2 +65: Time: 0.002 0.001 194.3 65: (ns/day) (hour/ns) -65: Performance: 865.806 0.028 +65: Performance: 940.453 0.026 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -270388,13 +270837,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 190.8 +65: Time: 0.002 0.001 191.6 65: (ns/day) (hour/ns) -65: Performance: 887.239 0.027 +65: Performance: 888.690 0.027 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (14 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (11 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -270465,9 +270914,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.083 0.042 199.8 +65: Time: 0.002 0.001 194.9 65: (ns/day) (hour/ns) -65: Performance: 35.183 0.682 +65: Performance: 1361.156 0.018 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -270485,9 +270934,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 193.9 +65: Time: 0.002 0.001 194.1 65: (ns/day) (hour/ns) -65: Performance: 663.174 0.036 +65: Performance: 945.360 0.025 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -270505,14 +270954,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 190.2 +65: Time: 0.002 0.001 191.8 65: (ns/day) (hour/ns) -65: Performance: 666.426 0.036 +65: Performance: 800.759 0.030 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (55 ms) -65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (197 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms) +65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (89 ms total) 65: 65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 65: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -270594,9 +271043,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.050 0.025 199.6 +65: Time: 0.001 0.001 186.4 65: (ns/day) (hour/ns) -65: Performance: 59.161 0.406 +65: Performance: 2006.708 0.012 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270613,9 +271062,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 191.3 +65: Time: 0.001 0.001 188.7 65: (ns/day) (hour/ns) -65: Performance: 715.082 0.034 +65: Performance: 1341.074 0.018 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270632,13 +271081,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 188.8 +65: Time: 0.001 0.001 189.7 65: (ns/day) (hour/ns) -65: Performance: 1251.531 0.019 +65: Performance: 1286.584 0.019 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (51 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms) 65: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -270718,9 +271167,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.073 0.037 199.8 +65: Time: 0.002 0.001 195.4 65: (ns/day) (hour/ns) -65: Performance: 39.974 0.600 +65: Performance: 1537.842 0.016 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270736,13 +271185,10 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 23 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.1 +65: Time: 0.002 0.001 194.3 65: (ns/day) (hour/ns) -65: Performance: 107.907 0.222 +65: Performance: 956.449 0.025 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270759,14 +271205,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.071 0.036 199.7 +65: Time: 0.002 0.001 191.4 65: (ns/day) (hour/ns) -65: Performance: 21.866 1.098 +65: Performance: 942.627 0.025 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (93 ms) -65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (145 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) +65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (22 ms total) 65: 65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -270836,13 +271282,10 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 29 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.011 0.006 198.4 +65: Time: 0.001 0.001 190.8 65: (ns/day) (hour/ns) -65: Performance: 255.881 0.094 +65: Performance: 2014.583 0.012 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -270857,13 +271300,10 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 15 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.022 0.011 199.2 +65: Time: 0.001 0.001 189.4 65: (ns/day) (hour/ns) -65: Performance: 69.246 0.347 +65: Performance: 1355.566 0.018 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -270878,17 +271318,14 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 11 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.031 0.015 199.3 +65: Time: 0.001 0.001 189.9 65: (ns/day) (hour/ns) -65: Performance: 50.706 0.473 +65: Performance: 1279.016 0.019 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (57 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -270957,9 +271394,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 190.3 +65: Time: 0.001 0.001 191.7 65: (ns/day) (hour/ns) -65: Performance: 1857.839 0.013 +65: Performance: 1978.989 0.012 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -270975,9 +271412,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 188.8 +65: Time: 0.001 0.001 189.7 65: (ns/day) (hour/ns) -65: Performance: 1249.135 0.019 +65: Performance: 1343.836 0.018 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -270993,13 +271430,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 190.0 +65: Time: 0.001 0.001 190.2 65: (ns/day) (hour/ns) -65: Performance: 1163.987 0.021 +65: Performance: 1263.654 0.019 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (18 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -271078,9 +271515,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 190.7 +65: Time: 0.001 0.001 191.3 65: (ns/day) (hour/ns) -65: Performance: 1966.356 0.012 +65: Performance: 1994.365 0.012 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271096,9 +271533,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 188.6 +65: Time: 0.001 0.001 191.6 65: (ns/day) (hour/ns) -65: Performance: 1344.390 0.018 +65: Performance: 1015.724 0.024 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271114,13 +271551,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 191.2 +65: Time: 0.001 0.001 189.7 65: (ns/day) (hour/ns) -65: Performance: 693.492 0.035 +65: Performance: 1210.201 0.020 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -271198,13 +271635,10 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 10 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.068 0.034 199.7 +65: Time: 0.001 0.001 191.3 65: (ns/day) (hour/ns) -65: Performance: 43.119 0.557 +65: Performance: 1950.790 0.012 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271220,9 +271654,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 188.7 +65: Time: 0.001 0.001 189.6 65: (ns/day) (hour/ns) -65: Performance: 1261.211 0.019 +65: Performance: 1252.012 0.019 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271238,13 +271672,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 190.4 +65: Time: 0.001 0.001 190.3 65: (ns/day) (hour/ns) -65: Performance: 1056.182 0.023 +65: Performance: 1233.544 0.019 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (47 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -271312,13 +271746,10 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 23 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.030 0.015 199.5 +65: Time: 0.002 0.001 194.8 65: (ns/day) (hour/ns) -65: Performance: 96.675 0.248 +65: Performance: 1417.858 0.017 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271333,13 +271764,10 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 17 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.020 0.010 199.3 +65: Time: 0.002 0.001 193.9 65: (ns/day) (hour/ns) -65: Performance: 78.131 0.307 +65: Performance: 942.627 0.025 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271355,13 +271783,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 188.8 +65: Time: 0.002 0.001 189.4 65: (ns/day) (hour/ns) -65: Performance: 838.214 0.029 +65: Performance: 862.828 0.028 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (42 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -271430,9 +271858,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 195.1 +65: Time: 0.002 0.001 195.0 65: (ns/day) (hour/ns) -65: Performance: 1158.660 0.021 +65: Performance: 1468.906 0.016 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271448,9 +271876,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 193.6 +65: Time: 0.002 0.001 193.7 65: (ns/day) (hour/ns) -65: Performance: 889.174 0.027 +65: Performance: 963.228 0.025 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271466,13 +271894,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 190.4 +65: Time: 0.002 0.001 189.8 65: (ns/day) (hour/ns) -65: Performance: 888.932 0.027 +65: Performance: 900.218 0.027 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (21 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (11 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -271542,13 +271970,10 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 20 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.3 +65: Time: 0.002 0.001 195.2 65: (ns/day) (hour/ns) -65: Performance: 162.142 0.148 +65: Performance: 1307.704 0.018 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271564,9 +271989,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 194.2 +65: Time: 0.002 0.001 194.9 65: (ns/day) (hour/ns) -65: Performance: 784.956 0.031 +65: Performance: 907.230 0.026 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271581,18 +272006,15 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 20 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.016 0.008 198.4 +65: Time: 0.002 0.001 190.6 65: (ns/day) (hour/ns) -65: Performance: 95.068 0.252 +65: Performance: 845.603 0.028 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (30 ms) -65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (228 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms) +65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (78 ms total) 65: 65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 65: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -271663,9 +272085,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.078 0.039 199.7 +65: Time: 0.003 0.001 195.3 65: (ns/day) (hour/ns) -65: Performance: 37.439 0.641 +65: Performance: 1018.448 0.024 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271681,9 +272103,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.035 0.017 199.5 +65: Time: 0.002 0.001 194.4 65: (ns/day) (hour/ns) -65: Performance: 44.550 0.539 +65: Performance: 761.497 0.032 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271699,14 +272121,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.002 190.5 +65: Time: 0.002 0.001 191.2 65: (ns/day) (hour/ns) -65: Performance: 514.999 0.047 +65: Performance: 711.650 0.034 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (73 ms) -65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (73 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) +65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (12 ms total) 65: 65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 65: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -271805,13 +272227,10 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 10 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.070 0.035 199.5 +65: Time: 0.002 0.001 190.6 65: (ns/day) (hour/ns) -65: Performance: 41.664 0.576 +65: Performance: 1752.658 0.014 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -271828,9 +272247,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 183.3 +65: Time: 0.001 0.001 188.6 65: (ns/day) (hour/ns) -65: Performance: 764.173 0.031 +65: Performance: 1143.580 0.021 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -271847,13 +272266,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 188.5 +65: Time: 0.001 0.001 189.0 65: (ns/day) (hour/ns) -65: Performance: 809.102 0.030 +65: Performance: 1131.284 0.021 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (55 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) 65: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -271951,9 +272370,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 194.0 +65: Time: 0.002 0.001 194.8 65: (ns/day) (hour/ns) -65: Performance: 1247.084 0.019 +65: Performance: 1370.544 0.018 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -271970,9 +272389,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 193.1 +65: Time: 0.002 0.001 194.3 65: (ns/day) (hour/ns) -65: Performance: 894.539 0.027 +65: Performance: 645.712 0.037 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -271989,18 +272408,18 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 190.3 +65: Time: 0.002 0.001 190.8 65: (ns/day) (hour/ns) -65: Performance: 843.853 0.028 +65: Performance: 852.009 0.028 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (18 ms) -65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (73 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms) +65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (25 ms total) 65: 65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 65: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -65: Setting the AWH bias MC random seed to -132679681 +65: Setting the AWH bias MC random seed to 921427703 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -272031,7 +272450,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Setting the AWH bias MC random seed to 2146926005 +65: Setting the AWH bias MC random seed to -272662881 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -272111,9 +272530,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.004 0.002 193.0 +65: Time: 0.005 0.002 193.8 65: (ns/day) (hour/ns) -65: Performance: 695.248 0.035 +65: Performance: 625.886 0.038 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272129,9 +272548,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 189.6 +65: Time: 0.002 0.001 190.1 65: (ns/day) (hour/ns) -65: Performance: 653.082 0.037 +65: Performance: 619.466 0.039 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272147,15 +272566,15 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 189.9 +65: Time: 0.003 0.001 191.1 65: (ns/day) (hour/ns) -65: Performance: 627.934 0.038 +65: Performance: 554.298 0.043 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (34 ms) 65: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -65: Setting the AWH bias MC random seed to -274880545 +65: Setting the AWH bias MC random seed to -38806623 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -272186,7 +272605,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Setting the AWH bias MC random seed to -1276182586 +65: Setting the AWH bias MC random seed to -1074669829 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -272266,9 +272685,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.005 0.002 193.0 +65: Time: 0.004 0.002 192.6 65: (ns/day) (hour/ns) -65: Performance: 612.263 0.039 +65: Performance: 682.085 0.035 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272284,9 +272703,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.001 189.4 +65: Time: 0.003 0.001 191.7 65: (ns/day) (hour/ns) -65: Performance: 567.019 0.042 +65: Performance: 522.256 0.046 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272302,14 +272721,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.002 191.1 +65: Time: 0.003 0.001 191.3 65: (ns/day) (hour/ns) -65: Performance: 460.013 0.052 +65: Performance: 546.405 0.044 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (42 ms) -65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (77 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (33 ms) +65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (67 ms total) 65: 65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 65: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -272402,9 +272821,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.050 0.025 199.6 +65: Time: 0.007 0.003 197.6 65: (ns/day) (hour/ns) -65: Performance: 58.132 0.413 +65: Performance: 436.086 0.055 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272420,9 +272839,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.005 0.003 197.0 +65: Time: 0.005 0.002 196.8 65: (ns/day) (hour/ns) -65: Performance: 307.659 0.078 +65: Performance: 335.475 0.072 65: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272438,14 +272857,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.004 0.002 190.7 +65: Time: 0.004 0.002 192.1 65: (ns/day) (hour/ns) -65: Performance: 339.420 0.071 +65: Performance: 334.615 0.072 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (71 ms) -65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (71 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (45 ms) +65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (45 ms total) 65: 65: [----------] 3 tests from Checking/InitialConstraintsTest 65: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -272476,7 +272895,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to -1146499073 +65: Setting the LD random seed to -541109121 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -272501,9 +272920,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 186.6 +65: Time: 0.002 0.001 190.7 65: (ns/day) (hour/ns) -65: Performance: 329.893 0.073 +65: Performance: 218.569 0.110 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (4 ms) 65: [ RUN ] Checking/InitialConstraintsTest.Works/1 @@ -272534,7 +272953,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to -805306403 +65: Setting the LD random seed to 2147483633 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -272559,9 +272978,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.001 192.1 +65: Time: 0.001 0.001 192.6 65: (ns/day) (hour/ns) -65: Performance: 263.172 0.091 +65: Performance: 272.575 0.088 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (4 ms) 65: [ RUN ] Checking/InitialConstraintsTest.Works/2 @@ -272598,7 +273017,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to -627862041 +65: Setting the LD random seed to 1974369982 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -272622,21 +273041,18 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 11 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.031 0.016 199.1 +65: Time: 0.001 0.000 185.6 65: (ns/day) (hour/ns) -65: Performance: 11.024 2.177 +65: Performance: 370.919 0.065 65: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (27 ms) -65: [----------] 3 tests from Checking/InitialConstraintsTest (37 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (4 ms) +65: [----------] 3 tests from Checking/InitialConstraintsTest (13 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 76 tests from 13 test suites ran. (3451 ms total) +65: [==========] 76 tests from 13 test suites ran. (1459 ms total) 65: [ PASSED ] 76 tests. -65/91 Test #65: MdrunIOTests ................................. Passed 3.66 sec +65/91 Test #65: MdrunIOTests ................................. Passed 1.65 sec test 66 Start 66: MdrunTestsOneRank @@ -272647,7 +273063,7 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from CompelTest 66: [ RUN ] CompelTest.SwapCanRun -66: Setting the LD random seed to 2113658810 +66: Setting the LD random seed to -603982861 66: 66: Generated 330891 of the 330891 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 @@ -272682,16 +273098,9 @@ 66: Solvent group 'SOL' contains 11931 atoms. 66: Swap group 'NA+' contains 19 atoms. 66: Swap group 'CL-' contains 19 atoms. -66: 66: Number of degrees of freedom in T-Coupling group System is 27869.00 -66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K -66: -66: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: +66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 66: Removing center of mass motion in the presence of position restraints @@ -272704,9 +273113,16 @@ 66: You might want to consider using PME electrostatics. 66: 66: -66: This run will generate roughly 1 Mb of data 66: 66: There were 2 NOTEs +66: +66: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 1 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Update groups can not be used for this system because there are three or more consecutively coupled constraints 66: @@ -272733,7 +273149,7 @@ 66: Core t (s) Wall t (s) (%) 66: Time: 0.270 0.135 199.9 66: (ns/day) (hour/ns) -66: Performance: 9.600 2.500 +66: Performance: 9.596 2.501 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 66: @@ -272760,11 +273176,11 @@ 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.197 0.099 199.9 +66: Time: 0.196 0.098 199.8 66: (ns/day) (hour/ns) -66: Performance: 13.156 1.824 -66: [ OK ] CompelTest.SwapCanRun (487 ms) -66: [----------] 1 test from CompelTest (487 ms total) +66: Performance: 13.191 1.819 +66: [ OK ] CompelTest.SwapCanRun (516 ms) +66: [----------] 1 test from CompelTest (516 ms total) 66: 66: [----------] 6 tests from BondedInteractionsTest 66: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -272773,7 +273189,7 @@ 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -1344373113 +66: Setting the LD random seed to -638751757 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -272795,9 +273211,9 @@ 66: buffer of 10%. Check your energy drift! 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 NOTEs +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -272811,13 +273227,13 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 21 % of the run time was spent in pair search, +66: NOTE: 20 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 188.9 +66: Time: 0.000 0.000 187.6 66: (ns/day) (hour/ns) -66: Performance: 403.101 0.060 +66: Performance: 417.498 0.057 66: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) 66: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 66: @@ -272825,6 +273241,11 @@ 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: +66: Setting the LD random seed to -147861511 +66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Excluding 3 bonded neighbours molecule type 'butane' 66: 66: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -272842,14 +273263,9 @@ 66: buffer of 10%. Check your energy drift! 66: 66: -66: There were 3 NOTEs -66: Setting the LD random seed to -2244627 -66: -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'butane' -66: 66: This run will generate roughly 0 Mb of data +66: +66: There were 3 NOTEs 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -272867,9 +273283,9 @@ 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 187.4 +66: Time: 0.000 0.000 187.6 66: (ns/day) (hour/ns) -66: Performance: 438.196 0.055 +66: Performance: 431.928 0.056 66: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 66: [ RUN ] BondedInteractionsTest.NormalAngleWorks 66: @@ -272877,7 +273293,7 @@ 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -612590723 +66: Setting the LD random seed to -189048935 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -272891,6 +273307,8 @@ 66: molecules in the same moleculetype definition by mistake. Run with -v to 66: get information for each atom. 66: +66: +66: This run will generate roughly 0 Mb of data 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: @@ -272900,8 +273318,6 @@ 66: 66: 66: There were 3 NOTEs -66: -66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -272919,9 +273335,9 @@ 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 188.0 +66: Time: 0.000 0.000 187.6 66: (ns/day) (hour/ns) -66: Performance: 411.337 0.058 +66: Performance: 417.498 0.057 66: [ OK ] BondedInteractionsTest.NormalAngleWorks (3 ms) 66: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 66: @@ -272929,7 +273345,7 @@ 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -102770305 +66: Setting the LD random seed to -1441806 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -272967,21 +273383,21 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 21 % of the run time was spent in pair search, +66: NOTE: 20 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 187.7 +66: Time: 0.000 0.000 188.1 66: (ns/day) (hour/ns) -66: Performance: 411.804 0.058 +66: Performance: 422.856 0.057 66: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (3 ms) 66: [ RUN ] BondedInteractionsTest.NormalDihedralWorks -66: Setting the LD random seed to -1345634467 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: +66: Setting the LD random seed to 1608089074 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -273019,21 +273435,21 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 19 % of the run time was spent in pair search, +66: NOTE: 21 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) 66: Time: 0.000 0.000 187.6 66: (ns/day) (hour/ns) -66: Performance: 423.350 0.057 +66: Performance: 409.478 0.059 66: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) 66: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks +66: Setting the LD random seed to -75708945 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to 1475010399 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -273071,13 +273487,13 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 19 % of the run time was spent in pair search, +66: NOTE: 20 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 188.6 +66: Time: 0.000 0.000 187.9 66: (ns/day) (hour/ns) -66: Performance: 429.370 0.056 +66: Performance: 428.354 0.056 66: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) 66: [----------] 6 tests from BondedInteractionsTest (23 ms total) 66: @@ -273097,21 +273513,21 @@ 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Number of degrees of freedom in T-Coupling group rest is 33.00 -66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -66: -66: There were 3 NOTEs -66: Setting the LD random seed to 1535041531 +66: Setting the LD random seed to 2138040307 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: -66: Setting gen_seed to -307429393 +66: Setting gen_seed to 1903614461 66: 66: Velocities were taken from a Maxwell distribution at 0 K +66: Number of degrees of freedom in T-Coupling group rest is 33.00 +66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: 66: This run will generate roughly 0 Mb of data +66: +66: There were 3 NOTEs 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -273123,17 +273539,17 @@ 66: starting mdrun 'Argon' 66: 0 steps, 0.0 ps. 66: -66: NOTE: 23 % of the run time was spent in pair search, +66: NOTE: 24 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 169.6 +66: Time: 0.000 0.000 170.0 66: (ns/day) (hour/ns) -66: Performance: 974.161 0.025 -66: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms) -66: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances +66: Performance: 961.241 0.025 66: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) +66: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances +66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 @@ -273142,10 +273558,10 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (10) 66: -66: Setting the LD random seed to -609006898 -66: Generating 1-4 interactions: fudge = 0.5 +66: Setting the LD random seed to -134792225 66: 66: Generated 330891 of the 330891 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 330891 of the 330891 1-4 parameter combinations 66: @@ -273153,8 +273569,6 @@ 66: Number of degrees of freedom in T-Coupling group rest is 1293.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: -66: There were 2 NOTEs -66: 66: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 66: Calculating fourier grid dimensions for X Y Z 66: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 @@ -273162,6 +273576,8 @@ 66: Estimate for the relative computational load of the PME mesh part: 0.23 66: 66: This run will generate roughly 0 Mb of data +66: +66: There were 2 NOTEs 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -273174,23 +273590,23 @@ 66: 20 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1328 ms) -66: [----------] 2 tests from BoxDeformationTest (1332 ms total) -66: -66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest -66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.055 0.027 199.7 +66: Time: 0.055 0.027 199.6 66: (ns/day) (hour/ns) -66: Performance: 132.812 0.181 +66: Performance: 132.323 0.181 66: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 Setting the LD random seed to -671088649 +66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1309 ms) +66: [----------] 2 tests from BoxDeformationTest (1313 ms total) +66: +66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest +66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: +66: Setting the LD random seed to -4620307 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 @@ -273214,6 +273630,7 @@ 66: 66: Estimate for the relative computational load of the PME mesh part: 0.95 66: +66: This run will generate roughly 0 Mb of data 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 @@ -273221,7 +273638,6 @@ 66: for higher performance, increase the cut-off and the PME grid spacing. 66: 66: -66: This run will generate roughly 0 Mb of data 66: 66: There were 3 NOTEs 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -273238,19 +273654,19 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.005 0.003 196.3 +66: Time: 0.005 0.002 196.2 66: (ns/day) (hour/ns) -66: Performance: 167.215 0.144 -66: Setting the LD random seed to 2130697913 +66: Performance: 182.821 0.131 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: +66: Setting the LD random seed to -1107329025 +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2211 of the 2211 1-4 parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' @@ -273277,9 +273693,9 @@ 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 NOTEs +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -273292,16 +273708,11 @@ 66: 4 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23191 ms) -66: -66: NOTE: 13 % of the run time was spent in domain decomposition, -66: 2 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.005 0.003 196.0 +66: Time: 0.004 0.002 195.3 66: (ns/day) (hour/ns) -66: Performance: 167.679 0.143 +66: Performance: 219.018 0.110 66: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -273309,16 +273720,17 @@ 66: 66: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23155 ms) +66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to -135665674 +66: Setting the LD random seed to -537993273 +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 1-4 parameter combinations 66: @@ -273326,18 +273738,12 @@ 66: 66: turning H bonds into constraints... 66: -66: 66: NOTE 2 [file ala.top, line 256]: 66: For energy conservation with LINCS, lincs_iter should be 2 or larger. 66: 66: 66: Number of degrees of freedom in T-Coupling group rest is 54.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -66: Calculating fourier grid dimensions for X Y Z -66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -66: -66: Estimate for the relative computational load of the PME mesh part: 0.95 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 @@ -273346,9 +273752,15 @@ 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 NOTEs +66: +66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +66: Calculating fourier grid dimensions for X Y Z +66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +66: +66: Estimate for the relative computational load of the PME mesh part: 0.95 +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -273361,25 +273773,21 @@ 66: 4 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: Setting the LD random seed to 1591655423 -66: -66: NOTE: 11 % of the run time was spent in domain decomposition, -66: 1 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.006 0.003 196.5 +66: Time: 0.005 0.002 195.8 66: (ns/day) (hour/ns) -66: Performance: 148.337 0.162 +66: Performance: 184.779 0.130 +66: Setting the LD random seed to 1807742847 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2211 of the 2211 1-4 parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' @@ -273390,8 +273798,6 @@ 66: For energy conservation with LINCS, lincs_iter should be 2 or larger. 66: 66: -66: Number of degrees of freedom in T-Coupling group rest is 54.00 -66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: 66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 66: Calculating fourier grid dimensions for X Y Z @@ -273399,6 +273805,10 @@ 66: 66: Estimate for the relative computational load of the PME mesh part: 0.95 66: +66: This run will generate roughly 0 Mb of data +66: Number of degrees of freedom in T-Coupling group rest is 54.00 +66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 66: and for highly parallel simulations between 0.25 and 0.33, @@ -273406,8 +273816,6 @@ 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 NOTEs 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -273424,36 +273832,32 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 13 % of the run time was spent in domain decomposition, -66: 2 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.005 0.002 195.9 +66: Time: 0.004 0.002 195.6 66: (ns/day) (hour/ns) -66: Performance: 175.202 0.137 +66: Performance: 221.508 0.108 66: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 66: 66: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (30 ms) -66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23222 ms total) +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (24 ms) +66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23179 ms total) 66: 66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 -66: Setting the LD random seed to 1004126076 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: +66: Setting the LD random seed to -62921233 66: 66: Generated 3 of the 3 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 3 of the 3 1-4 parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: @@ -273462,13 +273866,13 @@ 66: Pull group 2 'SecondWaterMolecule' has 3 atoms 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -66: 66: Pull group natoms pbc atom distance at start reference at t=0 66: 1 3 2 66: 2 3 5 1.112 nm 1.000 nm -66: This run will generate roughly 0 Mb of data 66: 66: There was 1 NOTE +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -273483,20 +273887,20 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.002 0.001 191.0 +66: Time: 0.001 0.001 189.7 66: (ns/day) (hour/ns) -66: Performance: 432.960 0.055 +66: Performance: 599.980 0.040 +66: Setting the LD random seed to -1075839617 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to -142899341 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 3 of the 3 1-4 parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: @@ -273505,10 +273909,10 @@ 66: Pull group 2 'SecondWaterMolecule' has 3 atoms 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -66: 66: Pull group natoms pbc atom distance at start reference at t=0 66: 1 3 2 66: 2 3 5 1.112 nm 1.000 nm +66: 66: This run will generate roughly 0 Mb of data 66: 66: There was 1 NOTE @@ -273526,22 +273930,22 @@ 66: 4 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (14 ms) -66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (14 ms total) -66: -66: [----------] 12 tests from FreezeWorks/FreezeGroupTest 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.002 0.001 191.4 +66: Time: 0.002 0.001 187.0 66: (ns/day) (hour/ns) -66: Performance: 357.808 0.067 +66: Performance: 537.189 0.045 66: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 66: 66: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (10 ms) +66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (10 ms total) +66: +66: [----------] 12 tests from FreezeWorks/FreezeGroupTest +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -273588,14 +273992,14 @@ 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 5 NOTEs 66: 66: There was 1 WARNING @@ -273611,14 +274015,14 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (12 ms) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.003 0.002 193.1 +66: Time: 0.002 0.001 193.0 66: (ns/day) (hour/ns) -66: Performance: 507.230 0.047 +66: Performance: 702.453 0.034 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (9 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -273639,7 +274043,6 @@ 66: 66: turning H bonds into constraints... 66: -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -273657,25 +274060,26 @@ 66: NVE simulation: will use the initial temperature of 318.937 K for 66: determining the Verlet buffer size 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: -66: This run will generate roughly 0 Mb of data 66: 66: There were 5 NOTEs 66: 66: There was 1 WARNING +66: +66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -273690,12 +274094,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.003 0.002 193.5 +66: Time: 0.002 0.001 192.5 66: (ns/day) (hour/ns) -66: Performance: 484.764 0.050 +66: Performance: 671.227 0.036 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (14 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (9 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -273716,7 +274120,6 @@ 66: 66: turning H bonds into constraints... 66: -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -273735,25 +274138,26 @@ 66: NVE simulation: will use the initial temperature of 318.937 K for 66: determining the Verlet buffer size 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: -66: This run will generate roughly 0 Mb of data 66: 66: There were 5 NOTEs 66: 66: There was 1 WARNING +66: +66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -273766,14 +274170,14 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (13 ms) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.004 0.002 194.5 +66: Time: 0.002 0.001 192.7 66: (ns/day) (hour/ns) -66: Performance: 431.585 0.056 +66: Performance: 700.041 0.034 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (9 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -273786,15 +274190,14 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations -66: 66: Generating 1-4 interactions: fudge = 0.5 +66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: 66: turning H bonds into constraints... 66: -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -273813,6 +274216,7 @@ 66: NVE simulation: will use the initial temperature of 318.937 K for 66: determining the Verlet buffer size 66: +66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 66: 66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -273827,11 +274231,11 @@ 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 5 NOTEs 66: 66: There was 1 WARNING +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -273846,12 +274250,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.003 0.002 194.1 +66: Time: 0.002 0.001 193.9 66: (ns/day) (hour/ns) -66: Performance: 467.062 0.051 -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (14 ms) +66: Performance: 620.763 0.039 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (9 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -273892,23 +274296,23 @@ 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 66: -66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 5 NOTEs 66: 66: There was 1 WARNING +66: +66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -273921,14 +274325,14 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (13 ms) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.003 0.002 194.2 +66: Time: 0.003 0.001 194.0 66: (ns/day) (hour/ns) -66: Performance: 451.918 0.053 +66: Performance: 549.628 0.044 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (9 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 66: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 66: Parrinello-Rahman is not implemented in md-vv. @@ -273968,23 +274372,23 @@ 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: -66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: -66: This run will generate roughly 0 Mb of data 66: 66: There were 4 NOTEs 66: 66: There was 1 WARNING +66: +66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 66: @@ -274000,12 +274404,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.003 0.002 194.7 +66: Time: 0.002 0.001 194.0 66: (ns/day) (hour/ns) -66: Performance: 466.060 0.051 +66: Performance: 633.915 0.038 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (16 ms) 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (12 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -274017,9 +274421,9 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: +66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 1-4 parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' @@ -274053,11 +274457,11 @@ 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 4 NOTEs 66: 66: There was 1 WARNING +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 66: @@ -274071,14 +274475,14 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (16 ms) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.004 0.002 194.8 +66: Time: 0.002 0.001 194.3 66: (ns/day) (hour/ns) -66: Performance: 426.005 0.056 +66: Performance: 625.046 0.038 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (12 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -274095,6 +274499,10 @@ 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: +66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +66: +66: turning H bonds into constraints... +66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -274108,6 +274516,8 @@ 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -274117,13 +274527,6 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -66: -66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -66: -66: turning H bonds into constraints... -66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 66: @@ -274132,6 +274535,7 @@ 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data +66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 66: 66: Using 1 MPI process @@ -274144,16 +274548,15 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (15 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 -66: Generated 2145 of the 2145 non-bonded parameter combinations 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.003 0.002 194.6 +66: Time: 0.002 0.001 194.0 66: (ns/day) (hour/ns) -66: Performance: 446.229 0.054 +66: Performance: 619.937 0.039 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (12 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -274164,12 +274567,14 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: +66: Generated 2145 of the 2145 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 +66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: +66: turning H bonds into constraints... 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal @@ -274184,6 +274589,16 @@ 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +66: +66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -274194,17 +274609,6 @@ 66: 66: There was 1 WARNING 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -66: turning H bonds into constraints... -66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 66: 66: Using 1 MPI process @@ -274217,16 +274621,15 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (31 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 -66: Generated 2145 of the 2145 non-bonded parameter combinations 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.003 0.002 194.6 +66: Time: 0.002 0.001 193.7 66: (ns/day) (hour/ns) -66: Performance: 467.731 0.051 +66: Performance: 689.679 0.035 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (28 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -274237,24 +274640,15 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: +66: Generated 2145 of the 2145 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 +66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: 66: turning H bonds into constraints... 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -274268,6 +274662,8 @@ 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -274277,6 +274673,14 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING +66: +66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 66: @@ -274290,14 +274694,14 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (31 ms) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.004 0.002 195.0 +66: Time: 0.002 0.001 193.4 66: (ns/day) (hour/ns) -66: Performance: 405.860 0.059 +66: Performance: 653.867 0.037 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (28 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -274333,23 +274737,23 @@ 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: -66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 4 NOTEs 66: 66: There was 1 WARNING +66: +66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 66: @@ -274363,29 +274767,18 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (31 ms) -66: [----------] 12 tests from FreezeWorks/FreezeGroupTest (216 ms total) -66: -66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest -66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Generated 3 of the 3 1-4 parameter combinations -66: -66: Excluding 2 bonded neighbours molecule type 'SOL' -66: -66: Setting gen_seed to 2065169535 -66: -66: Velocities were taken from a Maxwell distribution at 0 K -66: -66: This run will generate roughly 0 Mb of data 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.003 0.001 193.6 +66: Time: 0.002 0.001 193.1 66: (ns/day) (hour/ns) -66: Performance: 548.980 0.044 +66: Performance: 673.862 0.036 +66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (28 ms) +66: [----------] 12 tests from FreezeWorks/FreezeGroupTest (172 ms total) 66: +66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest +66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -274401,7 +274794,16 @@ 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Generated 3 of the 3 1-4 parameter combinations +66: +66: Excluding 2 bonded neighbours molecule type 'SOL' 66: Generating 1-4 interactions: fudge = 0.5 +66: +66: Setting gen_seed to -151216130 +66: +66: Velocities were taken from a Maxwell distribution at 0 K 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -274409,6 +274811,8 @@ 66: Net Acceleration in Y direction, will not be corrected 66: Net Acceleration in Z direction, will not be corrected 66: +66: This run will generate roughly 0 Mb of data +66: 66: There were 3 NOTEs 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used @@ -274422,15 +274826,14 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.002 0.001 192.8 +66: Time: 0.001 0.001 191.8 66: (ns/day) (hour/ns) -66: Performance: 1540.983 0.016 +66: Performance: 2058.372 0.012 66: +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms) 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 -66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -274446,21 +274849,22 @@ 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 +66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: -66: Setting gen_seed to -1781801601 +66: Setting gen_seed to -8131617 66: 66: Velocities were taken from a Maxwell distribution at 0 K -66: 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: Net Acceleration in X direction, will not be corrected 66: Net Acceleration in Y direction, will not be corrected 66: Net Acceleration in Z direction, will not be corrected +66: 66: This run will generate roughly 0 Mb of data 66: 66: There were 3 NOTEs @@ -274476,13 +274880,13 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.002 0.001 191.1 +66: Time: 0.001 0.001 191.7 66: (ns/day) (hour/ns) -66: Performance: 1547.564 0.016 +66: Performance: 1991.142 0.012 66: +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms) 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -274500,25 +274904,25 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generated 3 of the 3 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 3 of the 3 1-4 parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' -66: -66: Setting gen_seed to -807508481 -66: -66: Velocities were taken from a Maxwell distribution at 0 K -66: 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: Net Acceleration in X direction, will not be corrected 66: Net Acceleration in Y direction, will not be corrected 66: Net Acceleration in Z direction, will not be corrected -66: This run will generate roughly 0 Mb of data 66: 66: There were 3 NOTEs +66: +66: Setting gen_seed to -356786363 +66: +66: Velocities were taken from a Maxwell distribution at 0 K +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -274531,13 +274935,13 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.002 0.001 193.1 +66: Time: 0.002 0.001 192.6 66: (ns/day) (hour/ns) -66: Performance: 1450.518 0.017 +66: Performance: 1749.258 0.014 66: +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms) 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -274555,24 +274959,24 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generated 3 of the 3 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 3 of the 3 1-4 parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: -66: Setting gen_seed to -6293527 +66: Setting gen_seed to -538968065 66: 66: Velocities were taken from a Maxwell distribution at 0 K -66: 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: Net Acceleration in X direction, will not be corrected 66: Net Acceleration in Y direction, will not be corrected 66: Net Acceleration in Z direction, will not be corrected -66: This run will generate roughly 0 Mb of data 66: 66: There were 3 NOTEs +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 66: Can not increase nstlist because verlet-buffer-tolerance is not set or used 66: Using 1 MPI process @@ -274587,19 +274991,19 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.002 0.001 189.1 +66: Time: 0.002 0.001 192.7 66: (ns/day) (hour/ns) -66: Performance: 1372.393 0.017 +66: Performance: 1655.159 0.015 66: -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (6 ms) -66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (23 ms total) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms) +66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (19 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 28 tests from 7 test suites ran. (25348 ms total) +66: [==========] 28 tests from 7 test suites ran. (25268 ms total) 66: [ PASSED ] 27 tests. 66: [ SKIPPED ] 1 test, listed below: 66: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -66/91 Test #66: MdrunTestsOneRank ............................ Passed 25.49 sec +66/91 Test #66: MdrunTestsOneRank ............................ Passed 25.47 sec test 67 Start 67: MdrunTestsTwoRanks @@ -274610,7 +275014,7 @@ 67: [----------] Global test environment set-up. 67: [----------] 1 test from CompelTest 67: [ RUN ] CompelTest.SwapCanRun -67: Setting the LD random seed to -31515266 +67: Setting the LD random seed to -67768481 67: 67: Generated 330891 of the 330891 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 @@ -274655,6 +275059,8 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: +67: This run will generate roughly 1 Mb of data +67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 67: Removing center of mass motion in the presence of position restraints 67: might cause artifacts. When you are using position restraints to @@ -274667,8 +275073,6 @@ 67: 67: 67: -67: This run will generate roughly 1 Mb of data -67: 67: There were 2 NOTEs 67: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 67: Update groups can not be used for this system because there are three or more consecutively coupled constraints @@ -274693,7 +275097,7 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 1.3%. +67: Average load imbalance: 1.4%. 67: The balanceable part of the MD step is 24%, load imbalance is computed from this. 67: Part of the total run time spent waiting due to load imbalance: 0.3%. 67: @@ -274705,7 +275109,7 @@ 67: Core t (s) Wall t (s) (%) 67: Time: 0.372 0.093 399.6 67: (ns/day) (hour/ns) -67: Performance: 13.930 1.723 +67: Performance: 13.914 1.725 67: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 67: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 67: @@ -274727,16 +275131,16 @@ 67: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 67: 67: Writing final coordinates. -67: [ OK ] CompelTest.SwapCanRun (425 ms) 67: 67: NOTE: 21 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.264 0.066 399.5 +67: Time: 0.265 0.066 399.4 67: (ns/day) (hour/ns) -67: Performance: 19.587 1.225 -67: [----------] 1 test from CompelTest (425 ms total) +67: Performance: 19.554 1.227 +67: [ OK ] CompelTest.SwapCanRun (436 ms) +67: [----------] 1 test from CompelTest (436 ms total) 67: 67: [----------] 6 tests from BondedInteractionsTest 67: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -274745,7 +275149,7 @@ 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to 1603270399 +67: Setting the LD random seed to -51167368 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -274781,24 +275185,24 @@ 67: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/butane1.gro' 67: 67: Reading frames from gro file 'A single butane', 4 atoms. -67: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) -67: Last frame 0 time 0.000 +67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 32 % of the run time was spent in domain decomposition, -67: 13 % of the run time was spent in pair search, +67: NOTE: 30 % of the run time was spent in domain decomposition, +67: 12 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 377.8 +67: Time: 0.001 0.000 376.6 67: (ns/day) (hour/ns) -67: Performance: 259.312 0.093 +67: Performance: 235.623 0.102 +67: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) 67: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to 2055946047 +67: Setting the LD random seed to -1611797553 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -274834,24 +275238,27 @@ 67: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/butane1.gro' 67: 67: Reading frames from gro file 'A single butane', 4 atoms. -67: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) -67: Last frame 0 time 0.000 +67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 31 % of the run time was spent in domain decomposition, -67: 12 % of the run time was spent in pair search, +67: NOTE: 19 % of the run time was spent in domain decomposition, +67: 15 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: +67: NOTE: 5 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 375.3 +67: Time: 0.001 0.000 375.0 67: (ns/day) (hour/ns) -67: Performance: 266.070 0.090 +67: Performance: 286.926 0.084 +67: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 67: [ RUN ] BondedInteractionsTest.NormalAngleWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -1079040012 +67: Setting the LD random seed to 2013133823 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -274873,9 +275280,9 @@ 67: buffer of 10%. Check your energy drift! 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 3 NOTEs +67: +67: This run will generate roughly 0 Mb of data 67: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -274889,14 +275296,14 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 20 % of the run time was spent in domain decomposition, -67: 14 % of the run time was spent in pair search, +67: NOTE: 32 % of the run time was spent in domain decomposition, +67: 10 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 374.7 +67: Time: 0.002 0.000 379.8 67: (ns/day) (hour/ns) -67: Performance: 297.649 0.081 +67: Performance: 216.351 0.111 67: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) 67: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 67: @@ -274904,12 +275311,10 @@ 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -2638593 +67: Setting the LD random seed to -638600198 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: -67: Excluding 3 bonded neighbours molecule type 'butane' -67: 67: 67: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 67: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -274926,6 +275331,8 @@ 67: NVE simulation with an initial temperature of zero: will use a Verlet 67: buffer of 10%. Check your energy drift! 67: +67: Excluding 3 bonded neighbours molecule type 'butane' +67: 67: This run will generate roughly 0 Mb of data 67: 67: There were 3 NOTEs @@ -274940,27 +275347,27 @@ 67: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/butane1.gro' 67: 67: Reading frames from gro file 'A single butane', 4 atoms. -67: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) -67: Last frame 0 time 0.000 +67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 18 % of the run time was spent in domain decomposition, -67: 12 % of the run time was spent in pair search, +67: NOTE: 19 % of the run time was spent in domain decomposition, +67: 14 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 7 % of the run time was spent communicating energies, +67: NOTE: 6 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 377.8 +67: Time: 0.001 0.000 376.4 67: (ns/day) (hour/ns) -67: Performance: 257.744 0.093 +67: Performance: 300.612 0.080 +67: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) 67: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -545411081 +67: Setting the LD random seed to -1343164561 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -274996,24 +275403,24 @@ 67: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/butane1.gro' 67: 67: Reading frames from gro file 'A single butane', 4 atoms. -67: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) -67: Last frame 0 time 0.000 +67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 31 % of the run time was spent in domain decomposition, -67: 11 % of the run time was spent in pair search, +67: NOTE: 18 % of the run time was spent in domain decomposition, +67: 13 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 379.5 +67: Time: 0.001 0.000 376.4 67: (ns/day) (hour/ns) -67: Performance: 230.894 0.104 +67: Performance: 267.051 0.090 +67: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) 67: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks +67: Setting the LD random seed to -1249978369 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -606083137 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -275052,19 +275459,19 @@ 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: 67: NOTE: 17 % of the run time was spent in domain decomposition, -67: 14 % of the run time was spent in pair search, +67: 12 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 377.7 +67: Time: 0.001 0.000 376.8 67: (ns/day) (hour/ns) -67: Performance: 290.841 0.083 -67: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) -67: [----------] 6 tests from BondedInteractionsTest (28 ms total) +67: Performance: 267.445 0.090 +67: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) +67: [----------] 6 tests from BondedInteractionsTest (27 ms total) 67: 67: [----------] 2 tests from BoxDeformationTest 67: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin -67: Setting the LD random seed to -1376539 +67: Setting the LD random seed to -420053002 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -275084,12 +275491,12 @@ 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: -67: Setting gen_seed to -539531265 +67: Setting gen_seed to -34604801 67: 67: Velocities were taken from a Maxwell distribution at 0 K +67: 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: 67: This run will generate roughly 0 Mb of data 67: 67: There were 3 NOTEs @@ -275104,17 +275511,17 @@ 67: starting mdrun 'Argon' 67: 0 steps, 0.0 ps. 67: -67: NOTE: 34 % of the run time was spent in domain decomposition, -67: 15 % of the run time was spent in pair search, +67: NOTE: 24 % of the run time was spent in domain decomposition, +67: 19 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 323.9 +67: Time: 0.001 0.000 320.2 67: (ns/day) (hour/ns) -67: Performance: 514.755 0.047 -67: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) +67: Performance: 670.778 0.036 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ RUN ] BoxDeformationTest.EnergiesWithinTolerances +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) +67: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -275124,7 +275531,7 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (10) 67: -67: Setting the LD random seed to -84541827 +67: Setting the LD random seed to 1876738047 67: 67: Generated 330891 of the 330891 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 @@ -275135,6 +275542,8 @@ 67: Number of degrees of freedom in T-Coupling group rest is 1293.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: +67: There were 2 NOTEs +67: 67: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 67: Calculating fourier grid dimensions for X Y Z 67: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 @@ -275142,8 +275551,6 @@ 67: Estimate for the relative computational load of the PME mesh part: 0.23 67: 67: This run will generate roughly 0 Mb of data -67: -67: There were 2 NOTEs 67: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -275160,18 +275567,18 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 0.5%. +67: Average load imbalance: 0.8%. 67: The balanceable part of the MD step is 56%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.3%. +67: Part of the total run time spent waiting due to load imbalance: 0.4%. 67: 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.075 0.019 398.7 +67: Time: 0.076 0.019 398.8 67: (ns/day) (hour/ns) -67: Performance: 192.331 0.125 +67: Performance: 191.551 0.125 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1350 ms) -67: [----------] 2 tests from BoxDeformationTest (1356 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1354 ms) +67: [----------] 2 tests from BoxDeformationTest (1359 ms total) 67: 67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -275180,7 +275587,7 @@ 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -88080393 +67: Setting the LD random seed to -136450053 67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations @@ -275227,22 +275634,22 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 10 % of the run time was spent communicating energies, +67: NOTE: 11 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.009 0.002 390.4 +67: Time: 0.010 0.003 390.5 67: (ns/day) (hour/ns) -67: Performance: 178.851 0.134 -67: Setting the LD random seed to 502264307 +67: Performance: 168.993 0.142 +67: Setting the LD random seed to 1853685245 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 1-4 parameter combinations 67: @@ -275290,14 +275697,14 @@ 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.008 0.002 385.9 +67: Time: 0.008 0.002 387.9 67: (ns/day) (hour/ns) -67: Performance: 214.203 0.112 +67: Performance: 200.558 0.120 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 67: trr version: GMX_trn_file (single precision) 67: 67: @@ -275307,16 +275714,17 @@ 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (25434 ms) +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23201 ms) 67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to 2128084937 +67: Setting the LD random seed to -1124769335 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 1-4 parameter combinations 67: @@ -275324,6 +275732,13 @@ 67: 67: turning H bonds into constraints... 67: +67: NOTE 2 [file ala.top, line 256]: +67: For energy conservation with LINCS, lincs_iter should be 2 or larger. +67: +67: +67: Number of degrees of freedom in T-Coupling group rest is 54.00 +67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +67: 67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 67: Calculating fourier grid dimensions for X Y Z 67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 @@ -275331,14 +275746,6 @@ 67: Estimate for the relative computational load of the PME mesh part: 0.95 67: 67: This run will generate roughly 0 Mb of data -67: Generating 1-4 interactions: fudge = 0.5 -67: -67: NOTE 2 [file ala.top, line 256]: -67: For energy conservation with LINCS, lincs_iter should be 2 or larger. -67: -67: -67: Number of degrees of freedom in T-Coupling group rest is 54.00 -67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 @@ -275365,15 +275772,16 @@ 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.010 0.002 390.7 +67: Time: 0.010 0.003 390.7 67: (ns/day) (hour/ns) -67: Performance: 175.244 0.137 -67: Setting the LD random seed to -543449409 +67: Performance: 171.756 0.140 +67: Setting the LD random seed to -105989665 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -275383,15 +275791,6 @@ 67: 67: turning H bonds into constraints... 67: -67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -67: Calculating fourier grid dimensions for X Y Z -67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -67: -67: Estimate for the relative computational load of the PME mesh part: 0.95 -67: -67: This run will generate roughly 0 Mb of data -67: Generating 1-4 interactions: fudge = 0.5 -67: 67: NOTE 2 [file ala.top, line 256]: 67: For energy conservation with LINCS, lincs_iter should be 2 or larger. 67: @@ -275407,6 +275806,14 @@ 67: 67: 67: There were 3 NOTEs +67: +67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +67: Calculating fourier grid dimensions for X Y Z +67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +67: +67: Estimate for the relative computational load of the PME mesh part: 0.95 +67: +67: This run will generate roughly 0 Mb of data 67: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 67: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 67: Can not increase nstlist because an NVE ensemble is used @@ -275421,37 +275828,37 @@ 67: 4 steps, 0.0 ps. 67: 67: Writing final coordinates. -67: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (24 ms) -67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (25459 ms total) -67: -67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest -67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: -67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: NOTE: 13 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.008 0.002 389.4 +67: Time: 0.008 0.002 388.8 67: (ns/day) (hour/ns) -67: Performance: 203.829 0.118 +67: Performance: 208.785 0.115 +67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +67: 67: +67: +67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 +67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (25 ms) +67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23226 ms total) +67: +67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest +67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -1083400533 +67: Setting the LD random seed to -268472329 67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 3 of the 3 non-bonded parameter combinations @@ -275485,24 +275892,19 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 11 % of the run time was spent in domain decomposition, -67: 5 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 22 % of the run time was spent communicating energies, +67: NOTE: 24 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.004 0.001 379.8 +67: Time: 0.004 0.001 377.8 67: (ns/day) (hour/ns) -67: Performance: 423.598 0.057 +67: Performance: 452.024 0.053 +67: Setting the LD random seed to -436218433 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to 1870586331 -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -275511,6 +275913,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: turning H bonds into constraints... +67: Generating 1-4 interactions: fudge = 0.5 67: Pull group 1 'FirstWaterMolecule' has 3 atoms 67: Pull group 2 'SecondWaterMolecule' has 3 atoms 67: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275537,26 +275940,26 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 24 % of the run time was spent communicating energies, +67: NOTE: 25 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.004 0.001 379.4 +67: Time: 0.004 0.001 378.2 67: (ns/day) (hour/ns) -67: Performance: 405.446 0.059 +67: Performance: 396.052 0.061 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: -67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: 67: 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (11 ms) +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (11 ms) 67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (11 ms total) 67: 67: [----------] 12 tests from FreezeWorks/FreezeGroupTest @@ -275571,8 +275974,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -275580,8 +275983,6 @@ 67: 67: turning H bonds into constraints... 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 67: There are 5 atoms that are fully frozen and part of COMM removal 67: group(s), removing these atoms from the COMM removal group(s) @@ -275601,14 +276002,14 @@ 67: determining the Verlet buffer size 67: 67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +67: 67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 67: 67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: This run will generate roughly 0 Mb of data -67: 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -275618,6 +276019,8 @@ 67: There were 5 NOTEs 67: 67: There was 1 WARNING +67: +67: This run will generate roughly 0 Mb of data 67: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -275634,22 +276037,22 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 4.7%. +67: Average load imbalance: 3.8%. 67: The balanceable part of the MD step is 58%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 2.7%. +67: Part of the total run time spent waiting due to load imbalance: 2.2%. 67: 67: 67: NOTE: 13 % of the run time was spent in domain decomposition, 67: 4 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 16 % of the run time was spent communicating energies, +67: NOTE: 15 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.006 0.002 385.5 +67: Time: 0.006 0.002 384.5 67: (ns/day) (hour/ns) -67: Performance: 515.814 0.047 +67: Performance: 479.349 0.050 67: 67: 67: @@ -275666,8 +276069,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -275675,8 +276078,6 @@ 67: 67: turning H bonds into constraints... 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 67: There are 5 atoms that are fully frozen and part of COMM removal 67: group(s), removing these atoms from the COMM removal group(s) @@ -275695,14 +276096,14 @@ 67: determining the Verlet buffer size 67: 67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +67: 67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 67: 67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: This run will generate roughly 0 Mb of data -67: 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -275712,6 +276113,8 @@ 67: There were 5 NOTEs 67: 67: There was 1 WARNING +67: +67: This run will generate roughly 0 Mb of data 67: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -275728,27 +276131,27 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 4.4%. -67: The balanceable part of the MD step is 45%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 2.0%. +67: Average load imbalance: 4.1%. +67: The balanceable part of the MD step is 56%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 2.3%. 67: 67: -67: NOTE: 22 % of the run time was spent in domain decomposition, +67: NOTE: 13 % of the run time was spent in domain decomposition, 67: 4 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 15 % of the run time was spent communicating energies, +67: NOTE: 16 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.007 0.002 387.5 +67: Time: 0.006 0.002 384.0 67: (ns/day) (hour/ns) -67: Performance: 448.007 0.054 +67: Performance: 485.775 0.049 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (10 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (11 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -275760,8 +276163,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generated 2145 of the 2145 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 +67: Generated 2145 of the 2145 non-bonded parameter combinations 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -275783,13 +276186,13 @@ 67: Number of degrees of freedom in T-Coupling group System is 25.50 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 67: NVE simulation: will use the initial temperature of 318.937 K for 67: determining the Verlet buffer size 67: 67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +67: 67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 67: 67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm @@ -275823,27 +276226,27 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 4.6%. +67: Average load imbalance: 4.5%. 67: The balanceable part of the MD step is 57%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 2.6%. +67: Part of the total run time spent waiting due to load imbalance: 2.5%. 67: 67: 67: NOTE: 13 % of the run time was spent in domain decomposition, 67: 4 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 15 % of the run time was spent communicating energies, +67: NOTE: 16 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.006 0.001 385.8 +67: Time: 0.006 0.002 384.8 67: (ns/day) (hour/ns) -67: Performance: 518.479 0.046 +67: Performance: 508.496 0.047 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (10 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (11 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -275856,9 +276259,9 @@ 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: 67: Generated 2145 of the 2145 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 67: @@ -275885,6 +276288,14 @@ 67: 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 67: +67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -275894,14 +276305,6 @@ 67: There were 5 NOTEs 67: 67: There was 1 WARNING -67: -67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: This run will generate roughly 0 Mb of data 67: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -275918,8 +276321,8 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 3.5%. -67: The balanceable part of the MD step is 60%, load imbalance is computed from this. +67: Average load imbalance: 3.4%. +67: The balanceable part of the MD step is 61%, load imbalance is computed from this. 67: Part of the total run time spent waiting due to load imbalance: 2.1%. 67: 67: @@ -275931,9 +276334,9 @@ 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.006 0.002 387.2 +67: Time: 0.007 0.002 387.1 67: (ns/day) (hour/ns) -67: Performance: 466.527 0.051 +67: Performance: 436.904 0.055 67: 67: 67: @@ -275950,8 +276353,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generated 2145 of the 2145 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 +67: Generated 2145 of the 2145 non-bonded parameter combinations 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -276012,27 +276415,27 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 3.1%. -67: The balanceable part of the MD step is 62%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 1.9%. +67: Average load imbalance: 3.2%. +67: The balanceable part of the MD step is 64%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 2.0%. 67: 67: 67: NOTE: 11 % of the run time was spent in domain decomposition, 67: 4 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 19 % of the run time was spent communicating energies, +67: NOTE: 20 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.007 0.002 388.1 +67: Time: 0.007 0.002 387.5 67: (ns/day) (hour/ns) -67: Performance: 432.243 0.056 +67: Performance: 413.842 0.058 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (11 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 67: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 @@ -276046,8 +276449,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -276076,7 +276479,6 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: This run will generate roughly 0 Mb of data 67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -276087,6 +276489,7 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING +67: This run will generate roughly 0 Mb of data 67: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 67: @@ -276101,15 +276504,15 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 14 % of the run time was spent communicating energies, +67: +67: +67: NOTE: 16 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.006 0.002 387.2 +67: Time: 0.007 0.002 386.4 67: (ns/day) (hour/ns) -67: Performance: 505.188 0.048 -67: -67: +67: Performance: 460.956 0.052 67: 67: 67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (13 ms) @@ -276148,6 +276551,14 @@ 67: 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 67: +67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -276157,14 +276568,6 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: -67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: This run will generate roughly 0 Mb of data 67: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 67: @@ -276179,13 +276582,13 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 15 % of the run time was spent communicating energies, +67: NOTE: 17 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.006 0.002 386.9 +67: Time: 0.007 0.002 387.5 67: (ns/day) (hour/ns) -67: Performance: 504.992 0.048 +67: Performance: 453.615 0.053 67: 67: 67: @@ -276202,8 +276605,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generated 2145 of the 2145 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 +67: Generated 2145 of the 2145 non-bonded parameter combinations 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -276226,23 +276629,23 @@ 67: 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 67: +67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: +67: This run will generate roughly 0 Mb of data 67: 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: -67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: This run will generate roughly 0 Mb of data 67: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 67: @@ -276261,14 +276664,14 @@ 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.006 0.002 386.8 +67: Time: 0.006 0.002 385.5 67: (ns/day) (hour/ns) -67: Performance: 485.269 0.049 +67: Performance: 490.155 0.049 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (13 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (14 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -276335,18 +276738,18 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 16 % of the run time was spent communicating energies, +67: NOTE: 17 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.005 0.001 385.8 +67: Time: 0.005 0.001 380.5 67: (ns/day) (hour/ns) -67: Performance: 559.193 0.043 +67: Performance: 539.848 0.044 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (28 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (29 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -276367,8 +276770,6 @@ 67: 67: turning H bonds into constraints... 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 67: There are 5 atoms that are fully frozen and part of COMM removal 67: group(s), removing these atoms from the COMM removal group(s) @@ -276382,13 +276783,7 @@ 67: 67: Number of degrees of freedom in T-Coupling group System is 25.50 67: -67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: This run will generate roughly 0 Mb of data +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -276399,6 +276794,14 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING +67: +67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data 67: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 67: @@ -276417,14 +276820,14 @@ 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.005 0.001 384.5 +67: Time: 0.006 0.001 384.6 67: (ns/day) (hour/ns) -67: Performance: 560.345 0.043 +67: Performance: 538.111 0.045 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (28 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (29 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -276436,8 +276839,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -276490,22 +276893,22 @@ 67: 8 steps, 0.0 ps. 67: 67: Writing final coordinates. +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (29 ms) +67: [----------] 12 tests from FreezeWorks/FreezeGroupTest (185 ms total) +67: +67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest +67: +67: 67: 67: NOTE: 17 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.005 0.001 384.9 +67: Time: 0.005 0.001 383.8 67: (ns/day) (hour/ns) -67: Performance: 563.930 0.043 +67: Performance: 546.771 0.044 67: 67: -67: -67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (28 ms) -67: [----------] 12 tests from FreezeWorks/FreezeGroupTest (178 ms total) -67: -67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: @@ -276522,14 +276925,14 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: +67: Generating 1-4 interactions: fudge = 0.5 67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Generated 3 of the 3 1-4 parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -750791697 +67: Setting gen_seed to 1005583999 67: 67: Velocities were taken from a Maxwell distribution at 0 K 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -276539,9 +276942,9 @@ 67: Net Acceleration in Y direction, will not be corrected 67: Net Acceleration in Z direction, will not be corrected 67: -67: There were 3 NOTEs -67: 67: This run will generate roughly 0 Mb of data +67: +67: There were 3 NOTEs 67: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -276558,9 +276961,9 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 0.4%. +67: Average load imbalance: 1.4%. 67: The balanceable part of the MD step is 54%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.2%. +67: Part of the total run time spent waiting due to load imbalance: 0.7%. 67: 67: 67: NOTE: 13 % of the run time was spent in domain decomposition, @@ -276571,9 +276974,9 @@ 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.005 0.001 384.1 +67: Time: 0.004 0.001 383.7 67: (ns/day) (hour/ns) -67: Performance: 1323.254 0.018 +67: Performance: 1338.871 0.018 67: 67: 67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms) @@ -276593,14 +276996,14 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: +67: Generating 1-4 interactions: fudge = 0.5 67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Generated 3 of the 3 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' -67: Generating 1-4 interactions: fudge = 0.5 67: -67: Setting gen_seed to -72812323 +67: Setting gen_seed to -58855777 67: 67: Velocities were taken from a Maxwell distribution at 0 K 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -276626,25 +277029,25 @@ 67: Writing final coordinates. 67: 67: +67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 1.8%. -67: The balanceable part of the MD step is 54%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 1.0%. +67: Average load imbalance: 2.7%. +67: The balanceable part of the MD step is 55%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 1.5%. 67: 67: -67: NOTE: 13 % of the run time was spent in domain decomposition, -67: 6 % of the run time was spent in pair search, +67: NOTE: 12 % of the run time was spent in domain decomposition, +67: 5 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 18 % of the run time was spent communicating energies, +67: NOTE: 19 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.005 0.001 380.4 +67: Time: 0.005 0.001 383.5 67: (ns/day) (hour/ns) -67: Performance: 1266.230 0.019 -67: +67: Performance: 1201.839 0.020 67: 67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms) 67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 @@ -276663,14 +277066,14 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: +67: Generating 1-4 interactions: fudge = 0.5 67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Generated 3 of the 3 1-4 parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -302515209 +67: Setting gen_seed to -1357656229 67: 67: Velocities were taken from a Maxwell distribution at 0 K 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -276700,7 +277103,7 @@ 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. 67: Average load imbalance: 0.0%. -67: The balanceable part of the MD step is 59%, load imbalance is computed from this. +67: The balanceable part of the MD step is 58%, load imbalance is computed from this. 67: Part of the total run time spent waiting due to load imbalance: 0.0%. 67: 67: @@ -276708,13 +277111,13 @@ 67: 5 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 17 % of the run time was spent communicating energies, +67: NOTE: 18 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.005 0.001 385.7 +67: Time: 0.005 0.001 385.3 67: (ns/day) (hour/ns) -67: Performance: 1218.338 0.020 +67: Performance: 1179.243 0.020 67: 67: 67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms) @@ -276734,16 +277137,18 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Generated 3 of the 3 1-4 parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -336136529 +67: Setting gen_seed to -271081481 67: 67: Velocities were taken from a Maxwell distribution at 0 K +67: +67: This run will generate roughly 0 Mb of data 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 67: Net Acceleration in X direction, will not be corrected @@ -276751,8 +277156,6 @@ 67: Net Acceleration in Z direction, will not be corrected 67: 67: There were 3 NOTEs -67: -67: This run will generate roughly 0 Mb of data 67: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 67: Can not increase nstlist because verlet-buffer-tolerance is not set or used 67: Using 2 MPI processes @@ -276769,12 +277172,12 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 0.4%. +67: Average load imbalance: 0.6%. 67: The balanceable part of the MD step is 58%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.2%. +67: Part of the total run time spent waiting due to load imbalance: 0.3%. 67: 67: -67: NOTE: 12 % of the run time was spent in domain decomposition, +67: NOTE: 11 % of the run time was spent in domain decomposition, 67: 5 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: @@ -276782,20 +277185,20 @@ 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.005 0.001 386.2 +67: Time: 0.005 0.001 384.8 67: (ns/day) (hour/ns) -67: Performance: 1203.946 0.020 +67: Performance: 1138.193 0.021 67: 67: 67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (5 ms) 67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (22 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 28 tests from 7 test suites ran. (27524 ms total) +67: [==========] 28 tests from 7 test suites ran. (25315 ms total) 67: [ PASSED ] 27 tests. 67: [ SKIPPED ] 1 test, listed below: 67: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -67/91 Test #67: MdrunTestsTwoRanks ........................... Passed 27.67 sec +67/91 Test #67: MdrunTestsTwoRanks ........................... Passed 25.51 sec test 68 Start 68: MdrunSingleRankAlgorithmsTests @@ -276837,7 +277240,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 200 steps, 0.4 ps. -68: Setting the LD random seed to -44255754 +68: Setting the LD random seed to -1747190145 68: 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -276870,11 +277273,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 198.9 +68: Time: 0.022 0.011 198.9 68: (ns/day) (hour/ns) -68: Performance: 3277.684 0.007 -68: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (54 ms) -68: [----------] 1 test from DispersionCorrectionTest (55 ms total) +68: Performance: 3200.490 0.007 +68: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (60 ms) +68: [----------] 1 test from DispersionCorrectionTest (60 ms total) 68: 68: [----------] 1 test from OriresTest 68: [ RUN ] OriresTest.OriresCanRun @@ -276901,7 +277304,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 68: 10 steps, 0.0 ps. -68: Setting the LD random seed to -621068421 +68: Setting the LD random seed to -1762808085 68: 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -276928,11 +277331,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.007 0.003 197.1 +68: Time: 0.007 0.003 197.2 68: (ns/day) (hour/ns) -68: Performance: 556.586 0.043 -68: [ OK ] OriresTest.OriresCanRun (317 ms) -68: [----------] 1 test from OriresTest (317 ms total) +68: Performance: 559.515 0.043 +68: [ OK ] OriresTest.OriresCanRun (316 ms) +68: [----------] 1 test from OriresTest (316 ms total) 68: 68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 68: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -276964,7 +277367,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Dipoles' 68: 20 steps, 0.1 ps. -68: Setting the LD random seed to -1074462851 +68: Setting the LD random seed to -320389186 68: 68: Generated 1 of the 1 non-bonded parameter combinations 68: @@ -276985,11 +277388,11 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.019 0.010 199.0 68: (ns/day) (hour/ns) -68: Performance: 466.823 0.051 +68: Performance: 471.088 0.051 68: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 68: -68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (39817 ms) +68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (39726 ms) 68: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 68: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 68: The supported numbers are > 1. @@ -277033,7 +277436,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Dipoles' 68: 20 steps, 0.1 ps. -68: Setting the LD random seed to -271941795 +68: Setting the LD random seed to 2146294623 68: 68: Generated 1 of the 1 non-bonded parameter combinations 68: @@ -277050,18 +277453,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.386 0.193 200.0 +68: Time: 0.010 0.005 198.5 68: (ns/day) (hour/ns) -68: Performance: 23.483 1.022 +68: Performance: 903.775 0.027 68: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16674 ms) -68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56492 ms total) +68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16322 ms) +68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56048 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 5 tests from 3 test suites ran. (56883 ms total) +68: [==========] 5 tests from 3 test suites ran. (56443 ms total) 68: [ PASSED ] 5 tests. -68/91 Test #68: MdrunSingleRankAlgorithmsTests ............... Passed 57.09 sec +68/91 Test #68: MdrunSingleRankAlgorithmsTests ............... Passed 56.65 sec test 69 Start 69: Minimize1RankTests @@ -277119,7 +277522,6 @@ 69: Steepest Descents: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 4 -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (161 ms) 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. @@ -277131,7 +277533,8 @@ 69: Maximum force = 1.8629692e+02 on atom 13 69: Norm of force = 8.7721836e+01 69: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (183 ms) +69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -277193,7 +277596,7 @@ 69: Maximum force = 4.2726685e+02 on atom 13 69: Norm of force = 1.8452681e+02 69: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (148 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (143 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -277223,8 +277626,6 @@ 69: 69: 69: -69: This run will generate roughly 0 Mb of data -69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -277234,6 +277635,8 @@ 69: 69: 69: There were 4 NOTEs +69: +69: This run will generate roughly 0 Mb of data 69: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Using 1 MPI process 69: @@ -277245,7 +277648,6 @@ 69: Steepest Descents: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 4 -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (51 ms) 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. @@ -277257,7 +277659,8 @@ 69: Maximum force = 9.9988691e+03 on atom 9 69: Norm of force = 4.6167015e+03 69: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (50 ms) +69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -277315,7 +277718,6 @@ 69: F-max = 2.41575e+04 on atom 10 69: F-Norm = 1.18451e+04 69: -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms) 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. @@ -277327,8 +277729,8 @@ 69: Maximum force = 7.4208760e+03 on atom 9 69: Norm of force = 3.5692977e+03 69: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 -69: Generated 2145 of the 2145 non-bonded parameter combinations +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms) +69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -277340,6 +277742,7 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: +69: Generated 2145 of the 2145 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 69: 69: Generated 2145 of the 2145 1-4 parameter combinations @@ -277361,7 +277764,6 @@ 69: Removed 10 Proper Dih.s with virtual sites, 44 left 69: 69: Converted 15 Constraints with virtual sites to connections, 7 left -69: 69: Number of degrees of freedom in T-Coupling group System is 23.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: @@ -277370,6 +277772,7 @@ 69: You might want to consider using PME electrostatics. 69: 69: +69: 69: This run will generate roughly 0 Mb of data 69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -277394,7 +277797,6 @@ 69: Steepest Descents: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 4 -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. @@ -277406,7 +277808,8 @@ 69: Maximum force = 4.5702216e+02 on atom 17 69: Norm of force = 1.8327095e+02 69: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (8 ms) +69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -277418,8 +277821,8 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: Generated 2145 of the 2145 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 +69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: @@ -277453,8 +277856,6 @@ 69: 69: 69: -69: This run will generate roughly 0 Mb of data -69: 69: NOTE 6 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -277464,6 +277865,8 @@ 69: 69: 69: There were 6 NOTEs +69: +69: This run will generate roughly 0 Mb of data 69: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Update groups can not be used for this system because an incompatible virtual site type is used 69: @@ -277480,7 +277883,6 @@ 69: F-max = 1.06799e+03 on atom 28 69: F-Norm = 4.26914e+02 69: -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. @@ -277492,15 +277894,11 @@ 69: Maximum force = 2.1838167e+02 on atom 17 69: Norm of force = 7.9235206e+01 69: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (431 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) +69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (445 ms total) 69: 69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 -69: Generated 1 of the 1 non-bonded parameter combinations -69: -69: Excluding 1 bonded neighbours molecule type 'Argon' -69: -69: This run will generate roughly 0 Mb of data 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -277512,6 +277910,9 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: +69: Generated 1 of the 1 non-bonded parameter combinations +69: +69: Excluding 1 bonded neighbours molecule type 'Argon' 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: @@ -277523,6 +277924,8 @@ 69: 69: 69: There were 3 NOTEs +69: +69: This run will generate roughly 0 Mb of data 69: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Using 1 MPI process 69: @@ -277534,13 +277937,6 @@ 69: Steepest Descents: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 4 -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) -69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 -69: Generated 1 of the 1 non-bonded parameter combinations -69: -69: Excluding 1 bonded neighbours molecule type 'Argon' -69: -69: This run will generate roughly 0 Mb of data 69: 69: writing lowest energy coordinates. 69: @@ -277549,7 +277945,9 @@ 69: Maximum force = 4.0132279e+00 on atom 1 69: Norm of force = 1.6383933e+00 69: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) +69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 +69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -277560,6 +277958,9 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: +69: Generated 1 of the 1 non-bonded parameter combinations +69: +69: Excluding 1 bonded neighbours molecule type 'Argon' 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -277571,6 +277972,8 @@ 69: 69: 69: There were 3 NOTEs +69: +69: This run will generate roughly 0 Mb of data 69: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Using 1 MPI process 69: @@ -277592,10 +277995,10 @@ 69: Potential Energy = -9.9064195e-01 69: Maximum force = 2.5781672e+00 on atom 1 69: Norm of force = 1.0525324e+00 -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) -69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 69: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) +69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 +69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -277613,6 +278016,8 @@ 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' +69: +69: This run will generate roughly 0 Mb of data 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -277626,8 +278031,6 @@ 69: There were 3 NOTEs 69: 69: There was 1 WARNING -69: -69: This run will generate roughly 0 Mb of data 69: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Using 1 MPI process 69: @@ -277652,7 +278055,9 @@ 69: Maximum force = 2.5781672e+00 on atom 1 69: Norm of force = 1.0525324e+00 69: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) +69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 +69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -277663,10 +278068,8 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) -69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 -69: Generating 1-4 interactions: fudge = 1 69: Generated 20503 of the 20503 non-bonded parameter combinations +69: Generating 1-4 interactions: fudge = 1 69: 69: Generated 17396 of the 20503 1-4 parameter combinations 69: @@ -277680,6 +278083,8 @@ 69: 69: 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -277689,8 +278094,6 @@ 69: 69: 69: There were 4 NOTEs -69: -69: This run will generate roughly 0 Mb of data 69: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Using 1 MPI process 69: @@ -277726,8 +278129,8 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: Generating 1-4 interactions: fudge = 1 69: Generated 20503 of the 20503 non-bonded parameter combinations +69: Generating 1-4 interactions: fudge = 1 69: 69: Generated 17396 of the 20503 1-4 parameter combinations 69: @@ -277766,8 +278169,6 @@ 69: F-max = 2.41672e+04 on atom 10 69: F-Norm = 1.19357e+04 69: -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (49 ms) -69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 69: 69: Energy minimization reached the maximum number of steps before the forces 69: reached the requested precision Fmax < 10. @@ -277779,7 +278180,9 @@ 69: Maximum force = 7.5018237e+03 on atom 9 69: Norm of force = 3.6139019e+03 69: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (50 ms) +69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 +69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -277794,8 +278197,8 @@ 69: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 69: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 69: -69: Generating 1-4 interactions: fudge = 1 69: Generated 20503 of the 20503 non-bonded parameter combinations +69: Generating 1-4 interactions: fudge = 1 69: 69: Generated 17396 of the 20503 1-4 parameter combinations 69: @@ -277809,6 +278212,8 @@ 69: 69: 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -277820,8 +278225,6 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: -69: This run will generate roughly 0 Mb of data 69: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 69: Using 1 MPI process 69: @@ -277838,12 +278241,6 @@ 69: F-max = 2.41672e+04 on atom 10 69: F-Norm = 1.19357e+04 69: -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (49 ms) -69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (162 ms total) -69: -69: [----------] Global test environment tear-down -69: [==========] 12 tests from 2 test suites ran. (601 ms total) -69: [ PASSED ] 12 tests. 69: 69: Energy minimization has stopped, but the forces have not converged to the 69: requested precision Fmax < 10 (which may not be possible for your system). It @@ -277863,8 +278260,13 @@ 69: Maximum force = 1.2685402e+04 on atom 10 69: Norm of force = 6.0643536e+03 69: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 -69/91 Test #69: Minimize1RankTests ........................... Passed 0.75 sec +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (50 ms) +69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (163 ms total) +69: +69: [----------] Global test environment tear-down +69: [==========] 12 tests from 2 test suites ran. (620 ms total) +69: [ PASSED ] 12 tests. +69/91 Test #69: Minimize1RankTests ........................... Passed 0.82 sec test 70 Start 70: Minimize2RankTests @@ -277900,6 +278302,8 @@ 70: 70: 70: +70: This run will generate roughly 0 Mb of data +70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -277909,8 +278313,6 @@ 70: 70: 70: There were 4 NOTEs -70: -70: This run will generate roughly 0 Mb of data 70: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 70: Using 2 MPI processes 70: @@ -277922,8 +278324,6 @@ 70: Steepest Descents: 70: Tolerance (Fmax) = 1.00000e+01 70: Number of steps = 4 -70: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (162 ms) -70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 70: 70: Energy minimization reached the maximum number of steps before the forces 70: reached the requested precision Fmax < 10. @@ -277935,7 +278335,9 @@ 70: Maximum force = 1.8629709e+02 on atom 13 70: Norm of force = 8.7721970e+01 70: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (158 ms) +70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 +70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 70: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -277953,6 +278355,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: +70: This run will generate roughly 0 Mb of data 70: Number of degrees of freedom in T-Coupling group System is 27.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -277960,7 +278363,6 @@ 70: You might want to consider using PME electrostatics. 70: 70: -70: This run will generate roughly 0 Mb of data 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 70: COM removal frequency is set to (4). @@ -277996,7 +278398,7 @@ 70: Maximum force = 4.2727243e+02 on atom 13 70: Norm of force = 1.8452909e+02 70: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (159 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (140 ms) 70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -278026,6 +278428,8 @@ 70: 70: 70: +70: This run will generate roughly 0 Mb of data +70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -278035,8 +278439,6 @@ 70: 70: 70: There were 4 NOTEs -70: -70: This run will generate roughly 0 Mb of data 70: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 70: Using 2 MPI processes 70: @@ -278053,14 +278455,14 @@ 70: reached the requested precision Fmax < 10. 70: 70: writing lowest energy coordinates. -70: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (52 ms) 70: 70: Steepest Descents did not converge to Fmax < 10 in 5 steps. 70: Potential Energy = 3.1937720e+02 70: Maximum force = 9.9988691e+03 on atom 9 70: Norm of force = 4.6167015e+03 70: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (50 ms) +70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -278084,8 +278486,6 @@ 70: NOTE 3 [file glycine_vacuo.top, line 12]: 70: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 70: -70: -70: This run will generate roughly 0 Mb of data 70: Number of degrees of freedom in T-Coupling group System is 22.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: @@ -278095,6 +278495,8 @@ 70: 70: 70: +70: This run will generate roughly 0 Mb of data +70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -278129,7 +278531,7 @@ 70: Maximum force = 7.4208833e+03 on atom 9 70: Norm of force = 3.5692986e+03 70: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (52 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (49 ms) 70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -278164,7 +278566,6 @@ 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left -70: 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: @@ -278173,7 +278574,6 @@ 70: You might want to consider using PME electrostatics. 70: 70: -70: This run will generate roughly 0 Mb of data 70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 70: COM removal frequency is set to (4). @@ -278184,6 +278584,8 @@ 70: 70: 70: There were 5 NOTEs +70: +70: This run will generate roughly 0 Mb of data 70: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -278208,7 +278610,7 @@ 70: Maximum force = 4.5702219e+02 on atom 17 70: Norm of force = 1.8327095e+02 70: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) 70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -278294,8 +278696,8 @@ 70: Maximum force = 2.1838167e+02 on atom 17 70: Norm of force = 7.9235200e+01 70: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) -70: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (448 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) +70: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (419 ms total) 70: 70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -278416,8 +278818,6 @@ 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' -70: -70: This run will generate roughly 0 Mb of data 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -278431,6 +278831,8 @@ 70: There were 3 NOTEs 70: 70: There was 1 WARNING +70: +70: This run will generate roughly 0 Mb of data 70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 70: @@ -278445,12 +278847,11 @@ 70: setting nstcomm equal to nstcalcenergy for less overhead 70: 70: Generated 20503 of the 20503 non-bonded parameter combinations -70: 70: Generating 1-4 interactions: fudge = 1 +70: 70: Generated 17396 of the 20503 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Glycine' -70: 70: Number of degrees of freedom in T-Coupling group System is 27.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: @@ -278459,6 +278860,7 @@ 70: You might want to consider using PME electrostatics. 70: 70: +70: 70: This run will generate roughly 0 Mb of data 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -278492,7 +278894,7 @@ 70: Maximum force = 9.9704229e+03 on atom 9 70: Norm of force = 4.6227537e+03 70: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (53 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (50 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -278505,8 +278907,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: -70: Generated 20503 of the 20503 non-bonded parameter combinations 70: Generating 1-4 interactions: fudge = 1 +70: Generated 20503 of the 20503 non-bonded parameter combinations 70: 70: Generated 17396 of the 20503 1-4 parameter combinations 70: @@ -278520,8 +278922,6 @@ 70: 70: 70: -70: This run will generate roughly 0 Mb of data -70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -278531,6 +278931,8 @@ 70: 70: 70: There were 4 NOTEs +70: +70: This run will generate roughly 0 Mb of data 70: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 70: Using 2 MPI processes 70: @@ -278556,8 +278958,8 @@ 70: Maximum force = 7.5018237e+03 on atom 9 70: Norm of force = 3.6139019e+03 70: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (52 ms) -70: Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (50 ms) +70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -278579,7 +278981,6 @@ 70: Generated 17396 of the 20503 1-4 parameter combinations 70: 70: Excluding 3 bonded neighbours molecule type 'Glycine' -70: 70: Number of degrees of freedom in T-Coupling group System is 27.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: @@ -278588,6 +278989,7 @@ 70: You might want to consider using PME electrostatics. 70: 70: +70: 70: This run will generate roughly 0 Mb of data 70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -278601,13 +279003,13 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (48 ms) -70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (167 ms total) +70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (46 ms) +70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (158 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 12 tests from 2 test suites ran. (628 ms total) +70: [==========] 12 tests from 2 test suites ran. (593 ms total) 70: [ PASSED ] 12 tests. -70/91 Test #70: Minimize2RankTests ........................... Passed 0.79 sec +70/91 Test #70: Minimize2RankTests ........................... Passed 0.77 sec test 71 Start 71: MdrunNonIntegratorTests @@ -278628,9 +279030,9 @@ 71: 71: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 71: total useful -71: Ewald all geom. 4xM 0.153 0.1532 7.7695 4.1104 -71: [ OK ] NonbondedBenchTest.BasicEndToEndTest (20 ms) -71: [----------] 1 test from NonbondedBenchTest (20 ms total) +71: Ewald all geom. 4xM 0.266 0.2662 4.4712 2.3655 +71: [ OK ] NonbondedBenchTest.BasicEndToEndTest (37 ms) +71: [----------] 1 test from NonbondedBenchTest (37 ms total) 71: 71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -278681,9 +279083,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 195.2 +71: Time: 0.003 0.001 193.7 71: (ns/day) (hour/ns) -71: Performance: 964.401 0.025 +71: Performance: 1014.758 0.024 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -278699,18 +279101,18 @@ 71: trr version: GMX_trn_file (single precision) 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 23 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 190.5 +71: Time: 0.001 0.000 191.1 71: (ns/day) (hour/ns) -71: Performance: 4451.296 0.005 +71: Performance: 3428.266 0.007 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (8 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (11 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -278759,9 +279161,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 195.5 +71: Time: 0.002 0.001 195.9 71: (ns/day) (hour/ns) -71: Performance: 1441.075 0.017 +71: Performance: 1198.559 0.020 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -278776,18 +279178,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 24 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 190.5 +71: Time: 0.001 0.000 192.0 71: (ns/day) (hour/ns) -71: Performance: 4642.497 0.005 +71: Performance: 3800.490 0.006 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (7 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (9 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -278832,9 +279234,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.8 +71: Time: 0.002 0.001 192.3 71: (ns/day) (hour/ns) -71: Performance: 1900.245 0.013 +71: Performance: 1774.365 0.014 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 71: @@ -278850,18 +279252,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 22 % of the run time was spent in pair search, +71: NOTE: 26 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 190.6 +71: Time: 0.001 0.000 191.7 71: (ns/day) (hour/ns) -71: Performance: 4093.418 0.006 +71: Performance: 3439.751 0.007 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (7 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (8 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -278906,9 +279308,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.3 +71: Time: 0.001 0.001 191.9 71: (ns/day) (hour/ns) -71: Performance: 1913.228 0.013 +71: Performance: 1882.247 0.013 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 71: @@ -278928,14 +279330,14 @@ 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 193.9 +71: Time: 0.001 0.001 194.7 71: (ns/day) (hour/ns) -71: Performance: 2270.768 0.011 +71: Performance: 2349.578 0.010 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (7 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (8 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -278993,9 +279395,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 190.0 +71: Time: 0.002 0.001 191.1 71: (ns/day) (hour/ns) -71: Performance: 1625.058 0.015 +71: Performance: 1753.157 0.014 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -279014,14 +279416,14 @@ 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 189.2 +71: Time: 0.001 0.000 190.6 71: (ns/day) (hour/ns) -71: Performance: 3850.371 0.006 +71: Performance: 4210.932 0.006 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (164 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (163 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -279079,9 +279481,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.009 0.005 198.2 +71: Time: 0.009 0.005 198.3 71: (ns/day) (hour/ns) -71: Performance: 311.173 0.077 +71: Performance: 322.764 0.074 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -279096,18 +279498,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 23 % of the run time was spent in pair search, +71: NOTE: 24 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 189.6 +71: Time: 0.001 0.000 191.6 71: (ns/day) (hour/ns) -71: Performance: 3812.249 0.006 +71: Performance: 3786.474 0.006 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (152 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (151 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -279161,9 +279563,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.008 0.004 197.6 +71: Time: 0.007 0.004 197.2 71: (ns/day) (hour/ns) -71: Performance: 378.764 0.063 +71: Performance: 403.867 0.059 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 71: @@ -279183,14 +279585,14 @@ 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 191.0 +71: Time: 0.001 0.000 191.2 71: (ns/day) (hour/ns) -71: Performance: 3468.803 0.007 +71: Performance: 3869.720 0.006 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (161 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (156 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -279244,9 +279646,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.011 197.9 +71: Time: 0.007 0.004 197.4 71: (ns/day) (hour/ns) -71: Performance: 137.793 0.174 +71: Performance: 392.245 0.061 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 71: @@ -279262,18 +279664,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 25 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 190.3 +71: Time: 0.001 0.000 191.4 71: (ns/day) (hour/ns) -71: Performance: 2085.509 0.012 +71: Performance: 3877.026 0.006 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (177 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (155 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -279356,9 +279758,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.007 0.003 195.1 +71: Time: 0.004 0.002 195.3 71: (ns/day) (hour/ns) -71: Performance: 428.325 0.056 +71: Performance: 806.572 0.030 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Update groups can not be used for this system because an incompatible virtual site type is used @@ -279375,18 +279777,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 192.6 +71: Time: 0.001 0.001 193.3 71: (ns/day) (hour/ns) -71: Performance: 1514.404 0.016 +71: Performance: 2492.150 0.010 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (33 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (14 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -279469,9 +279871,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.006 0.003 195.6 +71: Time: 0.004 0.002 195.5 71: (ns/day) (hour/ns) -71: Performance: 509.603 0.047 +71: Performance: 713.610 0.034 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Update groups can not be used for this system because an incompatible virtual site type is used @@ -279488,18 +279890,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 194.2 +71: Time: 0.001 0.001 193.7 71: (ns/day) (hour/ns) -71: Performance: 1220.887 0.020 +71: Performance: 2478.115 0.010 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (26 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (14 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -279577,9 +279979,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 195.7 +71: Time: 0.004 0.002 195.6 71: (ns/day) (hour/ns) -71: Performance: 668.177 0.036 +71: Performance: 783.890 0.031 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 71: @@ -279597,18 +279999,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 21 % of the run time was spent in pair search, +71: NOTE: 23 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 191.8 +71: Time: 0.001 0.001 193.9 71: (ns/day) (hour/ns) -71: Performance: 2267.425 0.011 +71: Performance: 2145.801 0.011 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (84 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (72 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -279686,9 +280088,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.005 0.003 196.5 +71: Time: 0.005 0.002 196.6 71: (ns/day) (hour/ns) -71: Performance: 584.607 0.041 +71: Performance: 632.310 0.038 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 71: @@ -279706,19 +280108,19 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 21 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.0 +71: Time: 0.001 0.001 192.8 71: (ns/day) (hour/ns) -71: Performance: 2276.642 0.011 +71: Performance: 2345.106 0.010 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: 71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (36 ms) -71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (868 ms total) +71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (803 ms total) 71: 71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -279785,9 +280187,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 193.9 +71: Time: 0.003 0.002 194.2 71: (ns/day) (hour/ns) -71: Performance: 887.822 0.027 +71: Performance: 911.061 0.026 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -279802,13 +280204,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.2 +71: Time: 0.001 0.001 193.1 71: (ns/day) (hour/ns) -71: Performance: 1932.432 0.012 +71: Performance: 1937.903 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -279878,9 +280280,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 194.3 +71: Time: 0.003 0.002 193.9 71: (ns/day) (hour/ns) -71: Performance: 850.323 0.028 +71: Performance: 919.492 0.026 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -279895,18 +280297,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 20 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 191.5 +71: Time: 0.001 0.001 192.6 71: (ns/day) (hour/ns) -71: Performance: 1924.584 0.012 +71: Performance: 1995.657 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (20 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (14 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -279971,9 +280373,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 193.6 +71: Time: 0.003 0.002 193.8 71: (ns/day) (hour/ns) -71: Performance: 903.048 0.027 +71: Performance: 896.347 0.027 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -279988,18 +280390,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 12 % of the run time was spent in pair search, +71: NOTE: 16 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 193.5 +71: Time: 0.002 0.001 192.5 71: (ns/day) (hour/ns) -71: Performance: 1144.666 0.021 +71: Performance: 1815.143 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (15 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (14 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -280064,9 +280466,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.001 192.7 +71: Time: 0.003 0.002 188.7 71: (ns/day) (hour/ns) -71: Performance: 1029.855 0.023 +71: Performance: 900.145 0.027 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280081,13 +280483,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 191.8 +71: Time: 0.001 0.001 192.4 71: (ns/day) (hour/ns) -71: Performance: 1990.499 0.012 +71: Performance: 1984.088 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -280159,7 +280561,7 @@ 71: Core t (s) Wall t (s) (%) 71: Time: 0.003 0.002 193.9 71: (ns/day) (hour/ns) -71: Performance: 923.627 0.026 +71: Performance: 901.594 0.027 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280174,13 +280576,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 21 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 192.0 +71: Time: 0.001 0.001 193.0 71: (ns/day) (hour/ns) -71: Performance: 1791.391 0.013 +71: Performance: 2017.221 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -280250,9 +280652,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 195.0 +71: Time: 0.003 0.002 193.9 71: (ns/day) (hour/ns) -71: Performance: 725.715 0.033 +71: Performance: 913.764 0.026 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280267,18 +280669,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 192.0 +71: Time: 0.001 0.001 192.7 71: (ns/day) (hour/ns) -71: Performance: 1712.703 0.014 +71: Performance: 2019.867 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (15 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (14 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -280343,9 +280745,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 193.9 +71: Time: 0.003 0.002 193.7 71: (ns/day) (hour/ns) -71: Performance: 880.085 0.027 +71: Performance: 920.591 0.026 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280360,13 +280762,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 16 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.2 +71: Time: 0.002 0.001 192.9 71: (ns/day) (hour/ns) -71: Performance: 1899.073 0.013 +71: Performance: 1810.874 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -280436,9 +280838,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 193.7 +71: Time: 0.003 0.002 191.5 71: (ns/day) (hour/ns) -71: Performance: 888.975 0.027 +71: Performance: 910.657 0.026 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280453,18 +280855,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 20 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 192.9 +71: Time: 0.001 0.001 192.5 71: (ns/day) (hour/ns) -71: Performance: 1850.584 0.013 +71: Performance: 2031.188 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (13 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (14 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -280529,9 +280931,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 194.0 +71: Time: 0.003 0.002 193.8 71: (ns/day) (hour/ns) -71: Performance: 895.045 0.027 +71: Performance: 926.127 0.026 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280546,18 +280948,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 16 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.2 +71: Time: 0.002 0.001 192.2 71: (ns/day) (hour/ns) -71: Performance: 1944.632 0.012 +71: Performance: 1827.527 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (13 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (14 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -280622,9 +281024,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 194.2 +71: Time: 0.003 0.002 193.7 71: (ns/day) (hour/ns) -71: Performance: 887.310 0.027 +71: Performance: 909.984 0.026 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280639,18 +281041,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 16 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 192.5 +71: Time: 0.002 0.001 192.8 71: (ns/day) (hour/ns) -71: Performance: 1632.378 0.015 +71: Performance: 1820.506 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (13 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (14 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -280715,9 +281117,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 194.2 +71: Time: 0.003 0.002 193.8 71: (ns/day) (hour/ns) -71: Performance: 917.438 0.026 +71: Performance: 917.711 0.026 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280732,18 +281134,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.4 +71: Time: 0.001 0.001 193.3 71: (ns/day) (hour/ns) -71: Performance: 1980.262 0.012 +71: Performance: 1995.657 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (13 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (14 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -280808,9 +281210,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 196.7 +71: Time: 0.004 0.002 197.1 71: (ns/day) (hour/ns) -71: Performance: 678.554 0.035 +71: Performance: 683.220 0.035 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280825,13 +281227,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 191.9 +71: Time: 0.001 0.001 192.5 71: (ns/day) (hour/ns) -71: Performance: 1870.815 0.013 +71: Performance: 2014.583 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -280901,9 +281303,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 196.4 +71: Time: 0.004 0.002 196.9 71: (ns/day) (hour/ns) -71: Performance: 669.994 0.036 +71: Performance: 678.255 0.035 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -280918,13 +281320,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.3 +71: Time: 0.001 0.001 192.5 71: (ns/day) (hour/ns) -71: Performance: 1936.685 0.012 +71: Performance: 2000.842 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -280994,9 +281396,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 196.8 +71: Time: 0.004 0.002 196.9 71: (ns/day) (hour/ns) -71: Performance: 714.437 0.034 +71: Performance: 674.247 0.036 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281011,13 +281413,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.2 +71: Time: 0.001 0.001 192.5 71: (ns/day) (hour/ns) -71: Performance: 1893.237 0.013 +71: Performance: 1987.930 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -281087,9 +281489,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 196.9 +71: Time: 0.004 0.002 196.8 71: (ns/day) (hour/ns) -71: Performance: 650.744 0.037 +71: Performance: 682.539 0.035 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281104,13 +281506,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 192.5 +71: Time: 0.001 0.001 192.8 71: (ns/day) (hour/ns) -71: Performance: 1827.527 0.013 +71: Performance: 1939.123 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -281180,9 +281582,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 196.9 +71: Time: 0.004 0.002 196.7 71: (ns/day) (hour/ns) -71: Performance: 688.719 0.035 +71: Performance: 696.112 0.034 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281197,13 +281599,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.5 +71: Time: 0.001 0.001 193.1 71: (ns/day) (hour/ns) -71: Performance: 1958.231 0.012 +71: Performance: 1955.123 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -281273,9 +281675,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 196.7 +71: Time: 0.004 0.002 196.8 71: (ns/day) (hour/ns) -71: Performance: 693.604 0.035 +71: Performance: 709.419 0.034 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281290,13 +281692,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 191.6 +71: Time: 0.001 0.001 192.9 71: (ns/day) (hour/ns) -71: Performance: 1847.809 0.013 +71: Performance: 1993.075 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -281366,9 +281768,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 196.7 +71: Time: 0.004 0.002 197.0 71: (ns/day) (hour/ns) -71: Performance: 665.363 0.036 +71: Performance: 692.046 0.035 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281383,13 +281785,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.1 +71: Time: 0.001 0.001 192.8 71: (ns/day) (hour/ns) -71: Performance: 2007.362 0.012 +71: Performance: 1988.571 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -281459,9 +281861,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 196.4 +71: Time: 0.004 0.002 196.9 71: (ns/day) (hour/ns) -71: Performance: 742.240 0.032 +71: Performance: 709.337 0.034 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281476,18 +281878,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 16 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 188.5 +71: Time: 0.001 0.001 192.4 71: (ns/day) (hour/ns) -71: Performance: 2293.594 0.010 +71: Performance: 1959.476 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (16 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (14 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -281551,13 +281953,10 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 11 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.040 0.020 199.6 +71: Time: 0.004 0.002 196.9 71: (ns/day) (hour/ns) -71: Performance: 73.473 0.327 +71: Performance: 685.196 0.035 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281572,18 +281971,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 29 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 193.0 +71: Time: 0.001 0.001 191.9 71: (ns/day) (hour/ns) -71: Performance: 1662.330 0.014 +71: Performance: 2022.519 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (35 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (14 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -281648,9 +282047,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 196.2 +71: Time: 0.004 0.002 196.9 71: (ns/day) (hour/ns) -71: Performance: 840.463 0.029 +71: Performance: 717.015 0.033 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281669,14 +282068,14 @@ 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 191.6 +71: Time: 0.001 0.001 192.4 71: (ns/day) (hour/ns) -71: Performance: 2426.386 0.010 +71: Performance: 2029.181 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (13 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (14 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -281741,9 +282140,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 196.3 +71: Time: 0.004 0.002 197.0 71: (ns/day) (hour/ns) -71: Performance: 819.010 0.029 +71: Performance: 676.840 0.035 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281762,14 +282161,14 @@ 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 190.5 +71: Time: 0.001 0.001 192.0 71: (ns/day) (hour/ns) -71: Performance: 2535.224 0.009 +71: Performance: 2015.242 0.012 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (13 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (14 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -281829,9 +282228,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 192.4 +71: Time: 0.003 0.002 194.5 71: (ns/day) (hour/ns) -71: Performance: 962.593 0.025 +71: Performance: 823.389 0.029 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 71: @@ -281847,18 +282246,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 16 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 189.7 +71: Time: 0.001 0.001 192.2 71: (ns/day) (hour/ns) -71: Performance: 2289.332 0.010 +71: Performance: 1899.073 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (24 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (25 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -281918,9 +282317,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.001 193.5 +71: Time: 0.004 0.002 194.6 71: (ns/day) (hour/ns) -71: Performance: 1001.723 0.024 +71: Performance: 791.850 0.030 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 71: @@ -281936,18 +282335,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 190.5 +71: Time: 0.001 0.001 192.3 71: (ns/day) (hour/ns) -71: Performance: 2293.594 0.010 +71: Performance: 1898.488 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (24 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (25 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -282007,9 +282406,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 195.0 +71: Time: 0.004 0.002 194.9 71: (ns/day) (hour/ns) -71: Performance: 790.529 0.030 +71: Performance: 747.917 0.032 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 71: @@ -282025,13 +282424,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 22 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.002 0.001 192.0 71: (ns/day) (hour/ns) -71: Performance: 1870.815 0.013 +71: Performance: 1827.527 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -282096,9 +282495,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 192.3 +71: Time: 0.004 0.002 194.6 71: (ns/day) (hour/ns) -71: Performance: 798.315 0.030 +71: Performance: 804.780 0.030 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 71: @@ -282114,13 +282513,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 192.1 +71: Time: 0.002 0.001 191.8 71: (ns/day) (hour/ns) -71: Performance: 1865.716 0.013 +71: Performance: 1794.522 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -282185,9 +282584,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 194.7 +71: Time: 0.004 0.002 194.9 71: (ns/day) (hour/ns) -71: Performance: 789.718 0.030 +71: Performance: 804.150 0.030 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 71: @@ -282203,13 +282602,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 191.9 +71: Time: 0.002 0.001 191.7 71: (ns/day) (hour/ns) -71: Performance: 1913.822 0.013 +71: Performance: 1783.611 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -282276,7 +282675,7 @@ 71: Core t (s) Wall t (s) (%) 71: Time: 0.004 0.002 194.5 71: (ns/day) (hour/ns) -71: Performance: 814.355 0.029 +71: Performance: 782.496 0.031 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 71: @@ -282292,13 +282691,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.1 +71: Time: 0.002 0.001 189.1 71: (ns/day) (hour/ns) -71: Performance: 1942.792 0.012 +71: Performance: 1821.583 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -282363,9 +282762,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 194.5 +71: Time: 0.004 0.002 194.6 71: (ns/day) (hour/ns) -71: Performance: 819.773 0.029 +71: Performance: 779.723 0.031 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 71: @@ -282381,13 +282780,13 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.0 +71: Time: 0.002 0.001 192.1 71: (ns/day) (hour/ns) -71: Performance: 1931.221 0.012 +71: Performance: 1825.361 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -282452,9 +282851,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 194.7 +71: Time: 0.004 0.002 194.5 71: (ns/day) (hour/ns) -71: Performance: 779.921 0.031 +71: Performance: 814.893 0.029 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 71: @@ -282474,9 +282873,9 @@ 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 189.2 +71: Time: 0.001 0.001 192.0 71: (ns/day) (hour/ns) -71: Performance: 2435.017 0.010 +71: Performance: 1900.831 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -282541,9 +282940,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.001 193.1 +71: Time: 0.004 0.002 194.5 71: (ns/day) (hour/ns) -71: Performance: 1013.089 0.024 +71: Performance: 793.482 0.030 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 71: @@ -282559,18 +282958,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 190.0 +71: Time: 0.002 0.001 191.7 71: (ns/day) (hour/ns) -71: Performance: 2427.342 0.010 +71: Performance: 1822.661 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (29 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (25 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -282630,9 +283029,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.001 193.3 +71: Time: 0.004 0.002 194.5 71: (ns/day) (hour/ns) -71: Performance: 1001.234 0.024 +71: Performance: 813.065 0.030 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 71: @@ -282652,14 +283051,14 @@ 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 191.5 +71: Time: 0.001 0.001 192.0 71: (ns/day) (hour/ns) -71: Performance: 2308.203 0.010 +71: Performance: 1904.945 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (24 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (25 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -282719,9 +283118,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.015 0.008 198.3 +71: Time: 0.004 0.002 194.6 71: (ns/day) (hour/ns) -71: Performance: 191.002 0.126 +71: Performance: 809.220 0.030 71: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 71: @@ -282737,24 +283136,24 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 190.9 +71: Time: 0.002 0.001 192.3 71: (ns/day) (hour/ns) -71: Performance: 2224.844 0.011 +71: Performance: 1876.513 0.013 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (37 ms) -71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (638 ms total) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (25 ms) +71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (602 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 46 tests from 3 test suites ran. (1536 ms total) +71: [==========] 46 tests from 3 test suites ran. (1454 ms total) 71: [ PASSED ] 46 tests. -71/91 Test #71: MdrunNonIntegratorTests ...................... Passed 1.74 sec +71/91 Test #71: MdrunNonIntegratorTests ...................... Passed 1.66 sec test 72 Start 72: MdrunTpiTests @@ -282791,7 +283190,7 @@ 72: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] Simple/TpiTest.ReproducesOutput/0 (185 ms) +72: [ OK ] Simple/TpiTest.ReproducesOutput/0 (203 ms) 72: [ RUN ] Simple/TpiTest.ReproducesOutput/1 72: Generating 1-4 interactions: fudge = 0.5 72: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -282819,13 +283218,13 @@ 72: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] Simple/TpiTest.ReproducesOutput/1 (156 ms) -72: [----------] 2 tests from Simple/TpiTest (342 ms total) +72: [ OK ] Simple/TpiTest.ReproducesOutput/1 (154 ms) +72: [----------] 2 tests from Simple/TpiTest (357 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 2 tests from 1 test suite ran. (348 ms total) +72: [==========] 2 tests from 1 test suite ran. (367 ms total) 72: [ PASSED ] 2 tests. -72/91 Test #72: MdrunTpiTests ................................ Passed 0.51 sec +72/91 Test #72: MdrunTpiTests ................................ Passed 0.57 sec test 73 Start 73: MdrunMpiTests @@ -282841,7 +283240,14 @@ 73: For a correct single-point energy evaluation with nsteps = 0, use 73: continuation = yes to avoid constraining the input coordinates. 73: +73: Setting the LD random seed to -277024769 +73: +73: Generated 10 of the 10 non-bonded parameter combinations +73: +73: Generated 10 of the 10 1-4 parameter combinations 73: Generating 1-4 interactions: fudge = 0.5 +73: +73: Excluding 2 bonded neighbours molecule type 'SOL' 73: Number of degrees of freedom in T-Coupling group rest is 21.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: @@ -282857,16 +283263,9 @@ 73: 73: 73: There were 3 NOTEs -73: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -73: Setting the LD random seed to 1306503679 -73: -73: Generated 10 of the 10 non-bonded parameter combinations -73: -73: Generated 10 of the 10 1-4 parameter combinations -73: -73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data +73: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes 73: @@ -282879,35 +283278,33 @@ 73: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 73: Reading frame 0 time 0.000 Last frame 0 time 0.000 73: -73: NOTE: 21 % of the run time was spent in domain decomposition, -73: 10 % of the run time was spent in pair search, +73: NOTE: 23 % of the run time was spent in domain decomposition, +73: 12 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: -73: NOTE: 11 % of the run time was spent communicating energies, +73: NOTE: 8 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.002 0.001 379.5 +73: Time: 0.002 0.001 380.2 73: (ns/day) (hour/ns) -73: Performance: 163.939 0.146 +73: Performance: 137.190 0.175 73: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (9 ms) +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (11 ms) 73: [ RUN ] MimicTest.AllQuantumMol 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 73: For a correct single-point energy evaluation with nsteps = 0, use 73: continuation = yes to avoid constraining the input coordinates. 73: -73: Generating 1-4 interactions: fudge = 0.5 -73: Setting the LD random seed to 1593752511 +73: Setting the LD random seed to 2141162310 73: 73: Generated 10 of the 10 non-bonded parameter combinations 73: 73: Generated 10 of the 10 1-4 parameter combinations +73: Generating 1-4 interactions: fudge = 0.5 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' -73: -73: This run will generate roughly 0 Mb of data 73: Number of degrees of freedom in T-Coupling group rest is 21.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: @@ -282922,6 +283319,8 @@ 73: 73: 73: +73: This run will generate roughly 0 Mb of data +73: 73: There were 3 NOTEs 73: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used @@ -282936,31 +283335,28 @@ 73: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 73: Reading frame 0 time 0.000 Last frame 0 time 0.000 73: -73: NOTE: 23 % of the run time was spent in domain decomposition, -73: 11 % of the run time was spent in pair search, +73: NOTE: 26 % of the run time was spent in domain decomposition, +73: 7 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: -73: NOTE: 9 % of the run time was spent communicating energies, -73: you might want to increase some nst* mdp options -73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.002 0.000 377.1 +73: Time: 0.004 0.001 387.4 73: (ns/day) (hour/ns) -73: Performance: 190.931 0.126 +73: Performance: 90.915 0.264 73: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (7 ms) +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (8 ms) 73: [ RUN ] MimicTest.TwoQuantumMol 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 73: For a correct single-point energy evaluation with nsteps = 0, use 73: continuation = yes to avoid constraining the input coordinates. 73: -73: Setting the LD random seed to -856307 +73: Setting the LD random seed to -156248196 73: 73: Generated 10 of the 10 non-bonded parameter combinations +73: Generating 1-4 interactions: fudge = 0.5 73: 73: Generated 10 of the 10 1-4 parameter combinations -73: Generating 1-4 interactions: fudge = 0.5 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: Number of degrees of freedom in T-Coupling group rest is 21.00 @@ -282993,17 +283389,17 @@ 73: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 73: Reading frame 0 time 0.000 Last frame 0 time 0.000 73: -73: NOTE: 23 % of the run time was spent in domain decomposition, -73: 11 % of the run time was spent in pair search, +73: NOTE: 24 % of the run time was spent in domain decomposition, +73: 12 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: -73: NOTE: 9 % of the run time was spent communicating energies, +73: NOTE: 6 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.002 0.000 376.9 +73: Time: 0.002 0.000 376.7 73: (ns/day) (hour/ns) -73: Performance: 211.182 0.114 +73: Performance: 180.697 0.133 73: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (7 ms) 73: [ RUN ] MimicTest.BondCuts @@ -283012,10 +283408,10 @@ 73: For a correct single-point energy evaluation with nsteps = 0, use 73: continuation = yes to avoid constraining the input coordinates. 73: -73: Setting the LD random seed to -8128263 -73: Generating 1-4 interactions: fudge = 0.5 +73: Setting the LD random seed to -44597825 73: 73: Generated 2211 of the 2211 non-bonded parameter combinations +73: Generating 1-4 interactions: fudge = 0.5 73: 73: Generated 2211 of the 2211 1-4 parameter combinations 73: @@ -283023,27 +283419,27 @@ 73: Number of degrees of freedom in T-Coupling group rest is 66.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: -73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K -73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 73: NVE simulation: will use the initial temperature of 300.368 K for 73: determining the Verlet buffer size 73: 73: +73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K +73: 73: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm 73: 73: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm 73: 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: -73: This run will generate roughly 0 Mb of data -73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: +73: This run will generate roughly 0 Mb of data +73: 73: There were 3 NOTEs 73: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used @@ -283058,20 +283454,20 @@ 73: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 73: Reading frame 0 time 0.000 Last frame 0 time 0.000 73: -73: NOTE: 11 % of the run time was spent in domain decomposition, -73: 7 % of the run time was spent in pair search, +73: NOTE: 17 % of the run time was spent in domain decomposition, +73: 17 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.003 0.001 389.4 +73: Time: 0.002 0.001 384.3 73: (ns/day) (hour/ns) -73: Performance: 99.000 0.242 +73: Performance: 144.464 0.166 73: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (15 ms) -73: [----------] 4 tests from MimicTest (40 ms total) +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (16 ms) +73: [----------] 4 tests from MimicTest (45 ms total) 73: 73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest -73: Setting the LD random seed to 1060633020 +73: Setting the LD random seed to -4458626 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: @@ -283087,10 +283483,10 @@ 73: buffer of 10%. Check your energy drift! 73: 73: -73: There was 1 NOTE -73: 73: This run will generate roughly 0 Mb of data -73: Setting the LD random seed to -35988625 +73: +73: There was 1 NOTE +73: Setting the LD random seed to -27493513 73: Generating 1-4 interactions: fudge = 0.5 73: 73: Generated 3 of the 3 non-bonded parameter combinations @@ -283109,7 +283505,7 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data -73: Setting the LD random seed to -1213768849 +73: Setting the LD random seed to -1073815746 73: Generating 1-4 interactions: fudge = 0.5 73: 73: Generated 3 of the 3 non-bonded parameter combinations @@ -283131,6 +283527,8 @@ 73: 73: Estimate for the relative computational load of the PME mesh part: 1.00 73: +73: This run will generate roughly 0 Mb of data +73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 73: The optimal PME mesh load for parallel simulations is below 0.5 73: and for highly parallel simulations between 0.25 and 0.33, @@ -283138,15 +283536,13 @@ 73: 73: 73: -73: This run will generate roughly 0 Mb of data -73: 73: There were 2 NOTEs -73: Setting the LD random seed to -76575300 -73: Generating 1-4 interactions: fudge = 0.5 +73: Setting the LD random seed to 2144451966 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: 73: Generated 3 of the 3 1-4 parameter combinations +73: Generating 1-4 interactions: fudge = 0.5 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -283191,20 +283587,21 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 1.1%. -73: The balanceable part of the MD step is 61%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 0.7%. +73: DLB was turned on during the run due to measured imbalance. +73: Average load imbalance: 4.7%. +73: The balanceable part of the MD step is 58%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 2.7%. +73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 73: 73: -73: NOTE: 25 % of the run time was spent communicating energies, +73: NOTE: 20 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.011 0.003 391.5 +73: Time: 0.013 0.004 355.7 73: (ns/day) (hour/ns) -73: Performance: 674.120 0.036 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (5 ms) +73: Performance: 512.106 0.047 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (6 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 @@ -283224,14 +283621,14 @@ 73: 73: Writing final coordinates. 73: -73: NOTE: 15 % of the run time was spent communicating energies, +73: NOTE: 11 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.007 0.002 388.1 +73: Time: 0.009 0.002 390.4 73: (ns/day) (hour/ns) -73: Performance: 1052.943 0.023 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms) +73: Performance: 793.798 0.030 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (5 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 @@ -283253,19 +283650,17 @@ 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 3.6%. +73: Average load imbalance: 1.6%. 73: The balanceable part of the MD step is 13%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 0.5%. -73: +73: Part of the total run time spent waiting due to load imbalance: 0.2%. 73: -73: NOTE: 35 % of the run time was spent in domain decomposition, -73: 0 % of the run time was spent in pair search, -73: you might want to increase nstlist (this has no effect on accuracy) 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.117 0.029 399.3 +73: Time: 0.036 0.009 397.9 73: (ns/day) (hour/ns) -73: Performance: 62.042 0.387 +73: Performance: 203.252 0.118 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9701 ms) +73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 73: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -283274,21 +283669,19 @@ 73: 73: Using 2 OpenMP threads per MPI process 73: -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (10200 ms) -73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 73: starting mdrun 'spc2' 73: 20 steps, 0.0 ps. 73: 73: Writing final coordinates. -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (6751 ms) -73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 -73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 73: 73: Core t (s) Wall t (s) (%) -73: Time: 13.610 3.404 399.8 +73: Time: 10.196 2.549 400.0 73: (ns/day) (hour/ns) -73: Performance: 0.533 45.033 +73: Performance: 0.712 33.720 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5090 ms) +73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 +73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) +73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 73: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 73: Changing nstlist from 10 to 100, rlist from 1 to 1 73: @@ -283303,14 +283696,11 @@ 73: 73: Writing final coordinates. 73: -73: NOTE: 20 % of the run time was spent communicating energies, -73: you might want to increase some nst* mdp options -73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.259 0.067 387.5 +73: Time: 0.033 0.008 397.7 73: (ns/day) (hour/ns) -73: Performance: 27.190 0.883 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (95 ms) +73: Performance: 215.673 0.111 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (18 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 73: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 73: Changing nstlist from 10 to 100, rlist from 1 to 1 @@ -283325,18 +283715,18 @@ 73: 20 steps, 0.0 ps. 73: 73: Writing final coordinates. -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (123 ms) 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.363 0.109 333.3 +73: Time: 0.039 0.010 394.6 73: (ns/day) (hour/ns) -73: Performance: 16.680 1.439 +73: Performance: 183.463 0.131 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (18 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (17182 ms total) +73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (14841 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 16 tests from 2 test suites ran. (17255 ms total) +73: [==========] 16 tests from 2 test suites ran. (14920 ms total) 73: [ PASSED ] 10 tests. 73: [ SKIPPED ] 6 tests, listed below: 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -283345,7 +283735,7 @@ 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -73/91 Test #73: MdrunMpiTests ................................ Passed 17.49 sec +73/91 Test #73: MdrunMpiTests ................................ Passed 15.14 sec test 74 Start 74: MdrunMultiSimTests @@ -283356,29 +283746,38 @@ 74: [----------] Global test environment set-up. 74: [----------] 4 tests from InNvt/MultiSimTest 74: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 -74: Setting the LD random seed to 536603614 -74: Setting the LD random seed to -67662 74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. 74: -74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. 74: -74: Setting gen_seed to 2140134908 +74: Setting the LD random seed to -37949961 +74: Setting the LD random seed to -135401874 74: -74: Velocities were taken from a Maxwell distribution at 278 K +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Setting the LD random seed to -537694228 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: This run will generate roughly 0 Mb of data -74: Setting the LD random seed to 1981796351 +74: Generated 3 of the 3 1-4 parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 +74: Generating 1-4 interactions: fudge = 0.5 +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: @@ -283386,32 +283785,45 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -134813265 +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Setting the LD random seed to 1975517041 +74: +74: Setting gen_seed to -469795153 74: 74: Velocities were taken from a Maxwell distribution at 268 K 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Setting gen_seed to 2145229817 74: -74: This run will generate roughly 0 Mb of data -74: Setting the LD random seed to -54530322 74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Generated 3 of the 3 1-4 parameter combinations +74: Setting gen_seed to -1074287111 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Velocities were taken from a Maxwell distribution at 288 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: Setting gen_seed to -85861537 +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Velocities were taken from a Maxwell distribution at 298 K 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: +74: There were 2 NOTEs +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: +74: Generated 3 of the 3 non-bonded parameter combinations +74: +74: Generated 3 of the 3 1-4 parameter combinations +74: Velocities were taken from a Maxwell distribution at 278 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: @@ -283420,52 +283832,35 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: There were 2 NOTEs +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: There were 2 NOTEs +74: This run will generate roughly 0 Mb of data 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. 74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: There were 2 NOTEs 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -283475,18 +283870,13 @@ 74: 74: There were 2 NOTEs 74: -74: Generated 3 of the 3 non-bonded parameter combinations -74: Generating 1-4 interactions: fudge = 0.5 -74: -74: Generated 3 of the 3 1-4 parameter combinations -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Setting gen_seed to -1207992394 +74: This run will generate roughly 0 Mb of data 74: -74: Velocities were taken from a Maxwell distribution at 288 K +74: Setting gen_seed to -571482666 74: +74: Velocities were taken from a Maxwell distribution at 298 K 74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -283495,7 +283885,7 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: @@ -283504,37 +283894,37 @@ 74: This run will generate roughly 0 Mb of data 74: 74: There were 2 NOTEs +74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -74: 74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: This is simulation 2 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: Using 1 MPI process 74: This is simulation 0 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: This is simulation 1 out of 4 running as a composite GROMACS +74: Using 1 OpenMP thread +74: +74: This is simulation 2 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: -74: Using 1 OpenMP thread +74: This is simulation 3 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: +74: Using 1 MPI process 74: Using 1 OpenMP thread 74: -74: This is simulation 3 out of 4 running as a composite GROMACS +74: This is simulation 1 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process @@ -283545,22 +283935,16 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 2 steps, 0.0 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 2 steps, 0.0 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 2 steps, 0.0 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -283568,6 +283952,12 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 2 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 2 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 2 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 2 steps, 0.0 ps. 74: 74: Writing final coordinates. 74: @@ -283576,41 +283966,27 @@ 74: Writing final coordinates. 74: 74: Writing final coordinates. -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: -74: -74: -74: There were 2 NOTEs +74: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (14 ms) +74: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (103 ms) -74: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 -74: Setting the LD random seed to -17709058 +74: Setting the LD random seed to -76694661 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -560071114 +74: Setting gen_seed to -1611792477 74: -74: Velocities were taken from a Maxwell distribution at 298 K +74: Velocities were taken from a Maxwell distribution at 278 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -283620,18 +283996,34 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. +74: +74: +74: +74: There were 2 NOTEs +74: 74: This run will generate roughly 0 Mb of data -74: Setting the LD random seed to -1075994645 +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: Setting the LD random seed to -445711945 74: 74: Generated 3 of the 3 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to 1199174138 +74: Setting gen_seed to -671091073 74: -74: Velocities were taken from a Maxwell distribution at 278 K +74: Velocities were taken from a Maxwell distribution at 298 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -283642,24 +284034,30 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 2 NOTEs -74: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (25 ms) +74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: 74: This is simulation 0 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes +74: This is simulation 1 out of 2 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 2 MPI processes +74: Using 1 OpenMP thread per MPI process +74: 74: Using 1 OpenMP thread per MPI process 74: 74: @@ -283667,22 +284065,6 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 2 steps, 0.0 ps. -74: -74: Writing final coordinates. -74: -74: NOTE: 34 % of the run time was spent communicating energies, -74: you might want to increase some nst* mdp options -74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -74: -74: This is simulation 1 out of 2 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI process -74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -283690,78 +284072,96 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 2 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 2 steps, 0.0 ps. +74: +74: Writing final coordinates. 74: 74: Writing final coordinates. 74: -74: NOTE: 32 % of the run time was spent communicating energies, +74: NOTE: 19 % of the run time was spent in domain decomposition, +74: 2 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: +74: NOTE: 23 % of the run time was spent communicating energies, +74: you might want to increase some nst* mdp options +74: +74: NOTE: 33 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options +74: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (11 ms) +74: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: +74: Setting the LD random seed to -1763706005 74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimT +74: Generated 3 of the 3 non-bonded parameter combinations +74: +74: Generated 3 of the 3 1-4 parameter combinations 74: +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: +74: Setting gen_seed to -1627391637 74: -74: There were 2 NOTEs +74: Velocities were taken from a Maxwell distribution at 268 K 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: For a correct single-point energy evaluation with nsteps = 0, use -74: continuation = yes to avoid constraining the input coordinates. +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: This run will generate roughly 0 Mb of data +74: Setting the LD random seed to -721965349 74: +74: Generated 3 of the 3 non-bonded parameter combinations 74: +74: Generated 3 of the 3 1-4 parameter combinations +74: Setting the LD random seed to 1202675583 74: -74: There were 3 NOTEs +74: Generated 3 of the 3 non-bonded parameter combinations +74: +74: Generated 3 of the 3 1-4 parameter combinations +74: +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: +74: Setting gen_seed to -168828153 +74: +74: Velocities were taken from a Maxwell distribution at 278 K 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: est_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 2 NOTEs -74: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 -74: Setting the LD random seed to 2146885341 -74: -74: Generated 3 of the 3 non-bonded parameter combinations -74: -74: Generated 3 of the 3 1-4 parameter combinations -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Setting gen_seed to -138678275 74: -74: Velocities were taken from a Maxwell distribution at 298 K +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: @@ -283769,18 +284169,32 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. +74: +74: +74: 74: This run will generate roughly 0 Mb of data -74: Setting the LD random seed to -1702887473 74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: There were 2 NOTEs 74: -74: Generated 3 of the 3 1-4 parameter combinations +74: Setting gen_seed to -100671510 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Velocities were taken from a Maxwell distribution at 288 K +74: Setting the LD random seed to 1827663723 74: -74: Setting gen_seed to -604241921 +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. 74: -74: Velocities were taken from a Maxwell distribution at 278 K +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: For a correct single-point energy evaluation with nsteps = 0, use +74: continuation = yes to avoid constraining the input coordinates. +74: +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -283790,47 +284204,27 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: This run will generate roughly 0 Mb of data -74: Setting the LD random seed to -1376821601 -74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Setting gen_seed to 2109060855 -74: -74: Velocities were taken from a Maxwell distribution at 268 K -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: There were 2 NOTEs 74: 74: This run will generate roughly 0 Mb of data 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: Setting the LD random seed to -69599725 -74: -74: Generated 3 of the 3 non-bonded parameter combinations -74: -74: Generated 3 of the 3 1-4 parameter combinations -74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to 1609000925 +74: Setting gen_seed to -1093141313 74: -74: Velocities were taken from a Maxwell distribution at 288 K +74: Velocities were taken from a Maxwell distribution at 298 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -283840,18 +284234,18 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: -74: This run will generate roughly 0 Mb of data +74: There were 3 NOTEs 74: -74: There were 2 NOTEs -74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: @@ -283859,15 +284253,11 @@ 74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: This is simulation 0 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 1 MPI process -74: This is simulation 2 out of 4 running as a composite GROMACS +74: This is simulation 3 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: Using 1 OpenMP thread 74: 74: This is simulation 1 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: @@ -283875,14 +284265,18 @@ 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: -74: This is simulation 3 out of 4 running as a composite GROMACS +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: +74: This is simulation 0 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: -74: Using 1 OpenMP thread +74: This is simulation 2 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: +74: Using 1 MPI process 74: Using 1 OpenMP thread 74: 74: @@ -283890,14 +284284,16 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 0 steps, 0.0 ps. 74: -74: Note: The number of steps is not consistent across multi simulations, -74: but we are proceeding anyway! +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: -74: NOTE: 17 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -283908,34 +284304,33 @@ 74: 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! -74: -74: Writing final coordinates. -74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 3 steps, 0.0 ps. 74: 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! +74: starting mdrun 'spc2' +74: 0 steps, 0.0 ps. 74: -74: Writing final coordinates. -74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: Note: The number of steps is not consistent across multi simulations, +74: but we are proceeding anyway! 74: starting mdrun 'spc2' 74: 1 steps, 0.0 ps. 74: 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! 74: +74: NOTE: 13 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: +74: Writing final coordinates. +74: 74: Writing final coordinates. -74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (66 ms) +74: +74: Writing final coordinates. +74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (8 ms) 74: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 +74: Setting the LD random seed to -218301291 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have @@ -283943,6 +284338,17 @@ 74: verlet-buffer-tolerance. 74: 74: +74: Generated 3 of the 3 non-bonded parameter combinations +74: +74: Generated 3 of the 3 1-4 parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 +74: +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: +74: Setting gen_seed to -339846785 +74: +74: Velocities were taken from a Maxwell distribution at 278 K +74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using @@ -283953,55 +284359,48 @@ 74: For a correct single-point energy evaluation with nsteps = 0, use 74: continuation = yes to avoid constraining the input coordinates. 74: -74: Setting the LD random seed to -18180 -74: Setting the LD random seed to -1052803 +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Setting the LD random seed to -1077478043 +74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: Generating 1-4 interactions: fudge = 0.5 74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Generated 3 of the 3 non-bonded parameter combinations -74: -74: Generating 1-4 interactions: fudge = 0.5 +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Generated 3 of the 3 1-4 parameter combinations -74: Setting gen_seed to -393765 +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: Velocities were taken from a Maxwell distribution at 278 K -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: This run will generate roughly 0 Mb of data 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: Setting gen_seed to -59904014 +74: There were 2 NOTEs +74: Generating 1-4 interactions: fudge = 0.5 74: -74: Velocities were taken from a Maxwell distribution at 298 K +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: Setting gen_seed to 670957561 74: +74: Velocities were taken from a Maxwell distribution at 298 K 74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: -74: +74: This run will generate roughly 0 Mb of data 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -284009,47 +284408,30 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 3 NOTEs -74: This run will generate roughly 0 Mb of data -74: -74: There were 2 NOTEs +74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: +74: This is simulation 1 out of 2 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 2 MPI processes 74: This is simulation 0 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes 74: Using 1 OpenMP thread per MPI process 74: +74: Using 1 OpenMP thread per MPI process +74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 0 steps, 0.0 ps. -74: -74: Note: The number of steps is not consistent across multi simulations, -74: but we are proceeding anyway! -74: -74: NOTE: 22 % of the run time was spent in domain decomposition, -74: 10 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: -74: NOTE: 6 % of the run time was spent communicating energies, -74: you might want to increase some nst* mdp options -74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -74: -74: This is simulation 1 out of 2 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI process -74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -284057,16 +284439,28 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 1 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 0 steps, 0.0 ps. +74: 74: 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! +74: Note: The number of steps is not consistent across multi simulations, +74: but we are proceeding anyway! +74: +74: NOTE: 27 % of the run time was spent in domain decomposition, +74: 9 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: +74: NOTE: 7 % of the run time was spent communicating energies, +74: you might want to increase some nst* mdp options 74: 74: Writing final coordinates. 74: -74: NOTE: 34 % of the run time was spent communicating energies, +74: NOTE: 38 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options -74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (16 ms) -74: [----------] 4 tests from InNvt/MultiSimTest (249 ms total) +74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (7 ms) +74: [----------] 4 tests from InNvt/MultiSimTest (44 ms total) 74: 74: [----------] 2 tests from InNvt/MultiSimTerminationTest 74: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 @@ -284077,63 +284471,69 @@ 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Setting the LD random seed to -17043713 -74: Setting the LD random seed to -1477459093 -74: -74: Generated 3 of the 3 non-bonded parameter combinations -74: Generating 1-4 interactions: fudge = 0.5 -74: -74: Generated 3 of the 3 1-4 parameter combinations -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Setting the LD random seed to -33886476 +74: Setting the LD random seed to -1275351635 +74: Setting the LD random seed to 1732227067 +74: Setting the LD random seed to -543723587 74: -74: Setting gen_seed to 1610218685 +74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: Velocities were taken from a Maxwell distribution at 268 K -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: Generated 3 of the 3 1-4 parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 +74: Generating 1-4 interactions: fudge = 0.5 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: Generated 3 of the 3 non-bonded parameter combinations 74: +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: +74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: Generating 1-4 interactions: fudge = 0.5 74: -74: Generated 3 of the 3 1-4 parameter combinations -74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -805897171 +74: Setting gen_seed to -675295305 74: -74: Velocities were taken from a Maxwell distribution at 288 K +74: Velocities were taken from a Maxwell distribution at 268 K +74: +74: Setting gen_seed to -8388665 +74: +74: Velocities were taken from a Maxwell distribution at 278 K +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. 74: -74: Generated 3 of the 3 non-bonded parameter combinations 74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Setting the LD random seed to -537133317 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: Setting gen_seed to 1005573759 74: +74: Velocities were taken from a Maxwell distribution at 288 K 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: Generating 1-4 interactions: fudge = 0.5 +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -284143,17 +284543,13 @@ 74: 74: There were 2 NOTEs 74: -74: This run will generate roughly 0 Mb of data -74: Generated 3 of the 3 1-4 parameter combinations -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Setting gen_seed to -1254 74: -74: Velocities were taken from a Maxwell distribution at 298 K -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: There were 2 NOTEs 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: @@ -284161,34 +284557,27 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: +74: This run will generate roughly 0 Mb of data 74: +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: This run will generate roughly 0 Mb of data +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: +74: This run will generate roughly 0 Mb of data 74: +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: There were 2 NOTEs +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: There were 2 NOTEs 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. +74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Generated 3 of the 3 1-4 parameter combinations 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -284197,17 +284586,14 @@ 74: 74: 74: There were 2 NOTEs -74: Setting the LD random seed to -413941798 -74: -74: Generated 3 of the 3 non-bonded parameter combinations -74: -74: Generated 3 of the 3 1-4 parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to 1006370142 +74: Setting gen_seed to -553779413 74: -74: Velocities were taken from a Maxwell distribution at 278 K +74: Velocities were taken from a Maxwell distribution at 298 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -284218,10 +284604,21 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. +74: +74: +74: +74: There were 2 NOTEs +74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 74: -74: This is simulation 3 out of 4 running as a composite GROMACS +74: This is simulation 0 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process @@ -284232,19 +284629,9 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 100 steps, 0.1 ps. -74: -74: Step 16: Run time exceeded 0.000 hours, will terminate the run within 2 steps -74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -74: +74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 74: -74: This is simulation 3 out of 4 running as a composite GROMACS +74: This is simulation 1 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process @@ -284255,15 +284642,9 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 19 steps, 0.0 ps (continuing from step 17, 0.0 ps). -74: -74: Note: The initial step is not consistent across multi simulations, -74: but we are proceeding anyway! -74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 74: -74: This is simulation 2 out of 4 running as a composite GROMACS +74: This is simulation 3 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process @@ -284274,17 +284655,7 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 100 steps, 0.1 ps. -74: -74: Step 15: Run time exceeded 0.000 hours, will terminate the run within 2 steps -74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -74: +74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 74: 74: This is simulation 2 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: @@ -284298,35 +284669,49 @@ 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 18 steps, 0.0 ps (continuing from step 16, 0.0 ps). -74: -74: Note: The initial step is not consistent across multi simulations, -74: but we are proceeding anyway! -74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -74: -74: This is simulation 1 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: +74: 100 steps, 0.1 ps. 74: -74: Using 1 MPI process -74: Using 1 OpenMP thread +74: Step 13: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: starting mdrun 'spc2' +74: 100 steps, 0.1 ps. 74: +74: Step 11: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: starting mdrun 'spc2' +74: 100 steps, 0.1 ps. 74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: Step 13: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: starting mdrun 'spc2' 74: 100 steps, 0.1 ps. 74: -74: Step 16: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: Step 12: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: +74: NOTE: 11 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: +74: NOTE: 11 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: +74: NOTE: 12 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) +74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: +74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +74: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +74: 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: 74: 74: This is simulation 1 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: @@ -284335,39 +284720,18 @@ 74: Using 1 OpenMP thread 74: 74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 19 steps, 0.0 ps (continuing from step 17, 0.0 ps). -74: -74: Note: The initial step is not consistent across multi simulations, -74: but we are proceeding anyway! -74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -74: -74: This is simulation 0 out of 4 running as a composite GROMACS +74: This is simulation 3 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: 74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 100 steps, 0.1 ps. -74: -74: Step 15: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: This is simulation 2 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: Using 1 MPI process +74: Using 1 OpenMP thread 74: 74: 74: This is simulation 0 out of 4 running as a composite GROMACS @@ -284381,8 +284745,38 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps (continuing from step 14, 0.0 ps). +74: +74: Note: The initial step is not consistent across multi simulations, +74: but we are proceeding anyway! +74: starting mdrun 'spc2' +74: 15 steps, 0.0 ps (continuing from step 13, 0.0 ps). +74: +74: Note: The initial step is not consistent across multi simulations, +74: but we are proceeding anyway! +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps (continuing from step 14, 0.0 ps). +74: +74: Note: The initial step is not consistent across multi simulations, +74: but we are proceeding anyway! 74: starting mdrun 'spc2' -74: 18 steps, 0.0 ps (continuing from step 16, 0.0 ps). +74: 14 steps, 0.0 ps (continuing from step 12, 0.0 ps). 74: 74: Note: The initial step is not consistent across multi simulations, 74: but we are proceeding anyway! @@ -284394,41 +284788,16 @@ 74: Writing final coordinates. 74: 74: Writing final coordinates. -74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (44 ms) +74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (9 ms) 74: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: -74: -74: -74: There were 2 NOTEs -74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: +74: Setting the LD random seed to 1072950781 74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: -74: -74: -74: There were 2 NOTEs -74: Setting the LD random seed to -545396257 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: @@ -284436,11 +284805,12 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -1358997149 +74: Setting gen_seed to -201595525 74: 74: Velocities were taken from a Maxwell distribution at 278 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: @@ -284449,19 +284819,43 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Setting the LD random seed to 2142764925 +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. +74: +74: +74: +74: There were 2 NOTEs +74: Setting the LD random seed to -608174083 +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Generating 1-4 interactions: fudge = 0.5 74: -74: Setting gen_seed to 134083030 +74: Setting gen_seed to -2113549 74: 74: Velocities were taken from a Maxwell distribution at 298 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. +74: +74: +74: +74: There were 2 NOTEs 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: @@ -284471,6 +284865,9 @@ 74: 74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +74: 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 74: 74: This is simulation 1 out of 2 running as a composite GROMACS @@ -284479,6 +284876,17 @@ 74: Using 2 MPI processes 74: Using 1 OpenMP thread per MPI process 74: +74: This is simulation 0 out of 2 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 2 MPI processes +74: Using 1 OpenMP thread per MPI process +74: +74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -284486,25 +284894,48 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 100 steps, 0.1 ps. +74: starting mdrun 'spc2' +74: 100 steps, 0.1 ps. 74: 74: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: +74: Step 4: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 2.7%. -74: The balanceable part of the MD step is 8%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.2%. +74: Average load imbalance: 3.9%. +74: The balanceable part of the MD step is 7%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 0.3%. 74: 74: 74: NOTE: 25 % of the run time was spent in domain decomposition, -74: 6 % of the run time was spent in pair search, +74: 5 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: -74: NOTE: 23 % of the run time was spent communicating energies, +74: NOTE: 24 % of the run time was spent communicating energies, +74: you might want to increase some nst* mdp options +74: +74: +74: Dynamic load balancing report: +74: DLB was off during the run due to low measured imbalance. +74: Average load imbalance: 14.1%. +74: The balanceable part of the MD step is 6%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 0.9%. +74: +74: +74: NOTE: 27 % of the run time was spent in domain decomposition, +74: 5 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: +74: NOTE: 25 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options 74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: @@ -284515,13 +284946,6 @@ 74: Using 1 OpenMP thread per MPI process 74: 74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -74: 74: This is simulation 0 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: @@ -284533,36 +284957,6 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 100 steps, 0.1 ps. -74: -74: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps -74: -74: -74: Dynamic load balancing report: -74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 6.2%. -74: The balanceable part of the MD step is 8%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.5%. -74: -74: -74: NOTE: 24 % of the run time was spent in domain decomposition, -74: 5 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: -74: NOTE: 26 % of the run time was spent communicating energies, -74: you might want to increase some nst* mdp options -74: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -74: -74: -74: This is simulation 0 out of 2 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI process -74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -284570,22 +284964,31 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). -74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (104 ms) -74: [----------] 2 tests from InNvt/MultiSimTerminationTest (160 ms total) -74: -74: [----------] Global test environment tear-down -74: [==========] 6 tests from 2 test suites ran. (484 ms total) -74: [ PASSED ] 6 tests. 74: starting mdrun 'spc2' -74: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). +74: 7 steps, 0.0 ps (continuing from step 5, 0.0 ps). +74: +74: Note: The initial step is not consistent across multi simulations, +74: but we are proceeding anyway! +74: +74: Note: The initial step is not consistent across multi simulations, +74: but we are proceeding anyway! +74: +74: Writing final coordinates. 74: 74: Writing final coordinates. 74: -74: NOTE: 8 % of the run time was spent communicating energies, +74: NOTE: 37 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options 74: -74: Writing final coordinates. -74/91 Test #74: MdrunMultiSimTests ........................... Passed 0.82 sec +74: NOTE: 21 % of the run time was spent communicating energies, +74: you might want to increase some nst* mdp options +74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (10 ms) +74: [----------] 2 tests from InNvt/MultiSimTerminationTest (20 ms total) +74: +74: [----------] Global test environment tear-down +74: [==========] 6 tests from 2 test suites ran. (89 ms total) +74: [ PASSED ] 6 tests. +74/91 Test #74: MdrunMultiSimTests ........................... Passed 0.29 sec test 75 Start 75: MdrunMultiSimReplexTests @@ -284597,97 +285000,114 @@ 75: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest 75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: +75: Setting the LD random seed to -68631 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: Generated 3 of the 3 non-bonded parameter combinations +75: +75: Generated 3 of the 3 1-4 parameter combinations +75: Setting the LD random seed to 1073670133 +75: Setting the LD random seed to -69549204 +75: +75: Excluding 2 bonded neighbours molecule type 'SOL' +75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: -75: Setting the LD random seed to -1161961729 -75: Setting the LD random seed to 2145411039 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: -75: Setting the LD random seed to -152241242 +75: Generating 1-4 interactions: fudge = 0.5 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: Generating 1-4 interactions: fudge = 0.5 75: Generated 3 of the 3 1-4 parameter combinations +75: Generating 1-4 interactions: fudge = 0.5 +75: +75: Setting gen_seed to -830884937 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -1342308598 +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: Velocities were taken from a Maxwell distribution at 288 K -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Velocities were taken from a Maxwell distribution at 278 K +75: Generating 1-4 interactions: fudge = 0.5 +75: +75: Generated 3 of the 3 1-4 parameter combinations 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: +75: Excluding 2 bonded neighbours molecule type 'SOL' +75: +75: Setting gen_seed to -33701905 +75: +75: Velocities were taken from a Maxwell distribution at 288 K +75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: 75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: This run will generate roughly 0 Mb of data +75: +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: Generating 1-4 interactions: fudge = 0.5 -75: 75: There were 2 NOTEs +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. 75: -75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: Generating 1-4 interactions: fudge = 0.5 -75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to 1874787839 +75: There were 2 NOTEs +75: Setting the LD random seed to -807543317 75: -75: Velocities were taken from a Maxwell distribution at 278 K -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Setting gen_seed to -440830981 +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: +75: This run will generate roughly 0 Mb of data 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. +75: Setting gen_seed to -135495755 75: -75: Generating 1-4 interactions: fudge = 0.5 +75: Velocities were taken from a Maxwell distribution at 298 K 75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: 75: +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: There were 2 NOTEs -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -284695,40 +285115,31 @@ 75: 75: 75: -75: There were 2 NOTEs -75: -75: Setting the LD random seed to -253764482 +75: This run will generate roughly 0 Mb of data 75: +75: There were 2 NOTEs 75: Generated 3 of the 3 non-bonded parameter combinations 75: 75: Generated 3 of the 3 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to 1006239734 +75: Setting gen_seed to -1108123682 75: 75: Velocities were taken from a Maxwell distribution at 268 K +75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data -75: Velocities were taken from a Maxwell distribution at 298 K -75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: There were 2 NOTEs 75: -75: This run will generate roughly 0 Mb of data 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: 75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -284736,17 +285147,9 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs +75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: @@ -284760,11 +285163,11 @@ 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: This is simulation 0 out of 4 running as a composite GROMACS +75: This is simulation 1 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: This is simulation 1 out of 4 running as a composite GROMACS +75: This is simulation 0 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process @@ -284816,49 +285219,48 @@ 75: Writing final coordinates. 75: 75: Writing final coordinates. -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (448 ms) +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (13 ms) 75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentCo -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: 75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: The Berendsen barostat does not generate any strictly correct ensemble, 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: -75: Setting the LD random seed to 2145533951 75: -75: Generated 3 of the 3 non-bonded parameter combinations -75: Generating 1-4 interactions: fudge = 0.5 -75: -75: Generated 3 of the 3 1-4 parameter combinations -75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: -75: Setting gen_seed to -1082171937 +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. 75: -75: Velocities were taken from a Maxwell distribution at 278 K +75: Setting the LD random seed to -168334097 75: -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Generated 3 of the 3 non-bonded parameter combinations +75: Setting the LD random seed to -4477059 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: The Berendsen barostat does not generate any strictly correct ensemble, +75: and should not be used for new production simulations (in our opinion). +75: We recommend using the C-rescale barostat instead. 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: Generating 1-4 interactions: fudge = 0.5 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: Generated 3 of the 3 non-bonded parameter combinations 75: +75: Generated 3 of the 3 1-4 parameter combinations 75: +75: Excluding 2 bonded neighbours molecule type 'SOL' +75: Generating 1-4 interactions: fudge = 0.5 75: +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have @@ -284871,67 +285273,49 @@ 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Setting the LD random seed to 1861803902 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: Setting gen_seed to -688687133 75: +75: Setting gen_seed to -350232837 75: +75: Velocities were taken from a Maxwell distribution at 278 K 75: -75: There were 2 NOTEs +75: Velocities were taken from a Maxwell distribution at 298 K +75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: There was 1 WARNING +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. +75: Generated 3 of the 3 1-4 parameter combinations 75: +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: The Berendsen barostat does not generate any strictly correct ensemble, -75: and should not be used for new production simulations (in our opinion). -75: We recommend using the C-rescale barostat instead. +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: ntrolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: 75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: The Berendsen barostat does not generate any strictly correct ensemble, 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs -75: -75: There was 1 WARNING -75: Setting the LD random seed to -1346513701 -75: Setting the LD random seed to 95565599 -75: -75: Generated 3 of the 3 non-bonded parameter combinations -75: -75: Generated 3 of the 3 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -19940493 +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Velocities were taken from a Maxwell distribution at 288 K +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data +75: Setting the LD random seed to 1875868854 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: @@ -284940,36 +285324,42 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -1642094661 -75: -75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: Generated 3 of the 3 1-4 parameter combinations +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to 1979602335 75: -75: Velocities were taken from a Maxwell distribution at 298 K -75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: There were 2 NOTEs 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: There was 1 WARNING 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: This run will generate roughly 0 Mb of data 75: 75: There were 2 NOTEs 75: 75: There was 1 WARNING -75: This run will generate roughly 0 Mb of data 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: Setting gen_seed to -163817488 +75: +75: Velocities were taken from a Maxwell distribution at 288 K +75: +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: +75: Generated 3 of the 3 non-bonded parameter combinations +75: +75: Generated 3 of the 3 1-4 parameter combinations +75: +75: Excluding 2 bonded neighbours molecule type 'SOL' +75: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: @@ -284979,17 +285369,20 @@ 75: 75: There was 1 WARNING 75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Generated 3 of the 3 1-4 parameter combinations +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: Setting gen_seed to -1090572483 +75: This run will generate roughly 0 Mb of data +75: +75: Setting gen_seed to 2142826238 75: 75: Velocities were taken from a Maxwell distribution at 268 K 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: @@ -284998,10 +285391,20 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +75: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. +75: +75: +75: +75: There were 2 NOTEs +75: +75: There was 1 WARNING 75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -285010,20 +285413,18 @@ 75: 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: This is simulation 0 out of 4 running as a composite GROMACS +75: This is simulation 1 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: This is simulation 2 out of 4 running as a composite GROMACS +75: This is simulation 0 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: This is simulation 1 out of 4 running as a composite GROMACS +75: This is simulation 2 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: Using 1 OpenMP thread -75: 75: This is simulation 3 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: @@ -285034,6 +285435,8 @@ 75: 75: Using 1 OpenMP thread 75: +75: Using 1 OpenMP thread +75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. @@ -285070,7 +285473,7 @@ 75: Writing final coordinates. 75: 75: Writing final coordinates. -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (392 ms) +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (8 ms) 75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: @@ -285078,47 +285481,59 @@ 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: +75: Setting the LD random seed to -101876805 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: -75: Setting the LD random seed to -571755665 -75: Setting the LD random seed to -1880777733 +75: Setting the LD random seed to -16777297 +75: +75: Generated 3 of the 3 non-bonded parameter combinations +75: +75: Generated 3 of the 3 1-4 parameter combinations +75: Generating 1-4 interactions: fudge = 0.5 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: 75: Generated 3 of the 3 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' +75: Generating 1-4 interactions: fudge = 0.5 +75: +75: Excluding 2 bonded neighbours molecule type 'SOL' +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Setting gen_seed to -27296517 +75: Setting gen_seed to -1082687558 75: 75: Velocities were taken from a Maxwell distribution at 298 K 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Setting gen_seed to -358613083 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: Velocities were taken from a Maxwell distribution at 278 K 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: This run will generate roughly 0 Mb of data 75: -75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: Generated 3 of the 3 1-4 parameter combinations +75: There were 2 NOTEs 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Setting gen_seed to -612466818 +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Velocities were taken from a Maxwell distribution at 278 K +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: +75: This run will generate roughly 0 Mb of data +75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: 75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -285126,8 +285541,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -285136,18 +285549,8 @@ 75: 75: 75: There were 2 NOTEs -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs -75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -285156,13 +285559,13 @@ 75: multi-simulation job. Setup for this simulation: 75: 75: Using 2 MPI processes -75: This is simulation 1 out of 2 running as a composite GROMACS +75: Using 1 OpenMP thread per MPI processThis is simulation 1 out of 2 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 2 MPI processes 75: Using 1 OpenMP thread per MPI process 75: -75: Using 1 OpenMP thread per MPI process +75: 75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -285178,30 +285581,55 @@ 75: 2 steps, 0.0 ps. 75: starting mdrun 'spc2' 75: 2 steps, 0.0 ps. -75: Setting the LD random seed to -781746311 75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: Writing final coordinates. 75: -75: Generated 3 of the 3 1-4 parameter combinations +75: Writing final coordinates. 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -1640634889 +75: Dynamic load balancing report: +75: DLB was off during the run due to low measured imbalance. +75: Average load imbalance: 0.8%. +75: The balanceable part of the MD step is 10%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.1%. 75: -75: Velocities were taken from a Maxwell distribution at 278 K 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: Dynamic load balancing report: +75: DLB was off during the run due to low measured imbalance. +75: Average load imbalance: 8.7%. +75: The balanceable part of the MD step is 9%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.7%. 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: NOTE: 16 % of the run time was spent in domain decomposition, +75: 3 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) 75: -75: This run will generate roughly 0 Mb of data -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (618 ms) +75: NOTE: 30 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: +75: NOTE: 14 % of the run time was spent in domain decomposition, +75: 3 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) +75: +75: NOTE: 28 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (7 ms) 75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 -75: Setting the LD random seed to -683339 +75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. +75: +75: +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +75: The Berendsen barostat does not generate any strictly correct ensemble, +75: and should not be used for new production simulations (in our opinion). +75: We recommend using the C-rescale barostat instead. +75: +75: Setting the LD random seed to -341327905 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -285209,12 +285637,27 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -169218049 +75: Setting gen_seed to -76548120 75: -75: Velocities were taken from a Maxwell distribution at 298 K +75: Velocities were taken from a Maxwell distribution at 278 K +75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. +75: +75: +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +75: The Berendsen barostat does not generate any strictly correct ensemble, +75: and should not be used for new production simulations (in our opinion). +75: We recommend using the C-rescale barostat instead. +75: +75: Setting the LD random seed to -104857779 +75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: 75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -285222,43 +285665,40 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (4 ms) -75: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (1503 ms total) 75: -75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Writing final coordinates. 75: 75: -75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 35.5%. -75: The balanceable part of the MD step is 0%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.0%. +75: There were 2 NOTEs 75: +75: There was 1 WARNING +75: Generating 1-4 interactions: fudge = 0.5 75: -75: NOTE: 46 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: NOTE: 12 % of the run time was spent communicating energies, -75: you might want to increase some nst* mdp options +75: Generated 3 of the 3 1-4 parameter combinations 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: +75: Setting gen_seed to -1088571395 75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -75: The Berendsen barostat does not generate any strictly correct ensemble, -75: and should not be used for new production simulations (in our opinion). -75: We recommend using the C-rescale barostat instead. +75: Velocities were taken from a Maxwell distribution at 298 K 75: -75: Generating 1-4 interactions: fudge = 0.5 +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data +75: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: @@ -285268,6 +285708,9 @@ 75: 75: There was 1 WARNING 75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: 75: This is simulation 1 out of 2 running as a composite GROMACS @@ -285283,111 +285726,135 @@ 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: starting mdrun 'spc2' 75: 2 steps, 0.0 ps. +75: This is simulation 0 out of 2 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: +75: +75: Using 2 MPI processes +75: Using 1 OpenMP thread per MPI process +75: +75: +75: NOTE: The number of threads is not equal to the number of (logical) cpus +75: and the -pin option is set to auto: will not pin threads to cpus. +75: This can lead to significant performance degradation. +75: Consider using -pin on (and -pinoffset in case you run multiple jobs). +75: starting mdrun 'spc2' +75: 2 steps, 0.0 ps. +75: +75: Writing final coordinates. 75: 75: Writing final coordinates. 75: 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.7%. -75: The balanceable part of the MD step is 12%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.2%. +75: Average load imbalance: 0.3%. +75: The balanceable part of the MD step is 13%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.0%. 75: 75: -75: NOTE: 13 % of the run time was spent in domain decomposition, +75: NOTE: 14 % of the run time was spent in domain decomposition, 75: 4 % of the run time was spent in pair search, 75: you might want to increase nstlist (this has no effect on accuracy) 75: -75: NOTE: 29 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: -75: Writing final coordinates. -75: 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.4%. -75: The balanceable part of the MD step is 0%, load imbalance is computed from this. +75: Average load imbalance: 0.2%. +75: The balanceable part of the MD step is 13%, load imbalance is computed from this. 75: Part of the total run time spent waiting due to load imbalance: 0.0%. 75: 75: -75: NOTE: 26 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, +75: NOTE: 15 % of the run time was spent in domain decomposition, +75: 3 % of the run time was spent in pair search, 75: you might want to increase nstlist (this has no effect on accuracy) 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +75: NOTE: 28 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (7 ms) +75: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (38 ms total) +75: +75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest +75: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: 75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -75: The Berendsen barostat does not generate any strictly correct ensemble, -75: and should not be used for new production simulations (in our opinion). -75: We recommend using the C-rescale barostat instead. -75: -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. 75: 75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. 75: -75: There were 2 NOTEs +75: Setting the LD random seed to -3162341 +75: Setting the LD random seed to -1075069735 +75: Setting the LD random seed to -37906658 75: -75: There was 1 WARNING -75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. 75: -75: This is simulation 0 out of 2 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: +75: Generating 1-4 interactions: fudge = 0.5 +75: Generating 1-4 interactions: fudge = 0.5 +75: Generating 1-4 interactions: fudge = 0.5 75: -75: Using 2 MPI processes -75: Using 1 OpenMP thread per MPI process +75: Generated 3 of the 3 non-bonded parameter combinations 75: +75: Generated 3 of the 3 1-4 parameter combinations 75: -75: NOTE: The number of threads is not equal to the number of (logical) cpus -75: and the -pin option is set to auto: will not pin threads to cpus. -75: This can lead to significant performance degradation. -75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 2 steps, 0.0 ps. +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Writing final coordinates. +75: Generated 3 of the 3 non-bonded parameter combinations 75: +75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 20.4%. -75: The balanceable part of the MD step is 10%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.1%. +75: Excluding 2 bonded neighbours molecule type 'SOL' +75: Setting the LD random seed to -118620294 75: +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: NOTE: 14 % of the run time was spent in domain decomposition, -75: 4 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) +75: Generated 3 of the 3 1-4 parameter combinations 75: -75: NOTE: 29 % of the run time was spent communicating energies, -75: you might want to increase some nst* mdp options -75: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. +75: Setting gen_seed to 665837440 75: -75: Setting the LD random seed to -402671121 -75: Setting the LD random seed to -806617153 +75: Velocities were taken from a Maxwell distribution at 278 K 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: 75: Generated 3 of the 3 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' +75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Setting gen_seed to -1937768577 +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. +75: +75: +75: +75: There were 2 NOTEs +75: +75: Setting gen_seed to -471893857 +75: +75: Velocities were taken from a Maxwell distribution at 268 K +75: +75: Setting gen_seed to -581530657 75: 75: Velocities were taken from a Maxwell distribution at 298 K 75: @@ -285395,22 +285862,17 @@ 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: Setting gen_seed to -136329219 75: -75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to 2080366575 -75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: Velocities were taken from a Maxwell distribution at 288 K 75: -75: Generated 3 of the 3 1-4 parameter combinations +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Setting gen_seed to -538714433 +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Velocities were taken from a Maxwell distribution at 268 K +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -285420,15 +285882,21 @@ 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: 75: This run will generate roughly 0 Mb of data 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. +75: This run will generate roughly 0 Mb of data 75: -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. +75: +75: +75: +75: There were 2 NOTEs 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -285437,14 +285905,19 @@ 75: 75: 75: There were 2 NOTEs +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: This run will generate roughly 0 Mb of data +75: +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -285453,10 +285926,17 @@ 75: 75: 75: There were 2 NOTEs +75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 75: -75: This is simulation 0 out of 4 running as a composite GROMACS +75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +75: +75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +75: +75: This is simulation 2 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process @@ -285470,21 +285950,10 @@ 75: starting mdrun 'spc2' 75: 100 steps, 0.1 ps. 75: -75: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs -75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +75: Step 5: Run time exceeded 0.000 hours, will terminate the run within 400 steps 75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 75: -75: This is simulation 2 out of 4 running as a composite GROMACS +75: This is simulation 3 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process @@ -285499,26 +285968,7 @@ 75: 100 steps, 0.1 ps. 75: 75: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps -75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. -75: -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs -75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -75: -75: This is simulation 1 out of 4 running as a composite GROMACS +75: This is simulation 0 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process @@ -285533,10 +285983,7 @@ 75: 100 steps, 0.1 ps. 75: 75: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps -75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -75: -75: This is simulation 3 out of 4 running as a composite GROMACS +75: This is simulation 1 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process @@ -285550,85 +285997,36 @@ 75: starting mdrun 'spc2' 75: 100 steps, 0.1 ps. 75: -75: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps -75: -75: Generated 3 of the 3 non-bonded parameter combinations -75: -75: Generated 3 of the 3 1-4 parameter combinations -75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: -75: Setting gen_seed to 1202711099 -75: -75: Velocities were taken from a Maxwell distribution at 278 K -75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -33554499 -75: -75: Generated 3 of the 3 non-bonded parameter combinations -75: -75: Generated 3 of the 3 1-4 parameter combinations -75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: -75: Setting gen_seed to -559194243 -75: -75: Velocities were taken from a Maxwell distribution at 288 K -75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data +75: Step 5: Run time exceeded 0.000 hours, will terminate the run within 400 steps 75: 75: Writing final coordinates. -75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 75: 75: Writing final coordinates. -75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 75: 75: Writing final coordinates. 75: -75: NOTE: 22 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -75: 75: Writing final coordinates. +75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 75: +75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 75: -75: This is simulation 3 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: -75: -75: Using 1 MPI process -75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 75: +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: 75: 75: This is simulation 0 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -75: -75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 -75: 75: 75: This is simulation 1 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: @@ -285639,11 +286037,17 @@ 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process +75: +75: This is simulation 3 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: +75: +75: Using 1 MPI process +75: Using 1 OpenMP thread +75: 75: Using 1 OpenMP thread 75: 75: Using 1 OpenMP thread 75: -75: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (45 ms) 75: Using 1 OpenMP thread 75: 75: @@ -285651,30 +286055,16 @@ 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -75: -75: Writing final coordinates. 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -75: -75: Writing final coordinates. -75: Using 1 OpenMP thread -75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -75: -75: Writing final coordinates. 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. @@ -285682,14 +286072,27 @@ 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: starting mdrun 'spc2' 75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +75: starting mdrun 'spc2' +75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +75: starting mdrun 'spc2' +75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +75: starting mdrun 'spc2' +75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 75: 75: Writing final coordinates. -75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (45 ms total) +75: +75: Writing final coordinates. +75: +75: Writing final coordinates. +75: +75: Writing final coordinates. +75: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (15 ms) +75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (15 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 5 tests from 2 test suites ran. (1681 ms total) +75: [==========] 5 tests from 2 test suites ran. (78 ms total) 75: [ PASSED ] 5 tests. -75/91 Test #75: MdrunMultiSimReplexTests ..................... Passed 2.03 sec +75/91 Test #75: MdrunMultiSimReplexTests ..................... Passed 0.29 sec test 76 Start 76: MdrunMultiSimReplexEquivalenceTests @@ -285701,7 +286104,7 @@ 76: [----------] 8 tests from LF/ReplicaExchangeTest 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. @@ -285713,21 +286116,21 @@ 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 -76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations @@ -285737,7 +286140,20 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K +76: Velocities were taken from a Maxwell distribution at 268 K +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Velocities were taken from a Maxwell distribution at 288 K +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -285748,9 +286164,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -285758,25 +286173,12 @@ 76: 76: There were 2 NOTEs 76: -76: -76: Generated 330891 of the 330891 1-4 parameter combinations 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Velocities were taken from a Maxwell distribution at 298 K -76: -76: Velocities were taken from a Maxwell distribution at 288 K -76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Velocities were taken from a Maxwell distribution at 268 K +76: Velocities were taken from a Maxwell distribution at 278 K 76: -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm @@ -285784,18 +286186,21 @@ 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: -76: This run will generate roughly 0 Mb of data 76: 76: There were 2 NOTEs +76: +76: This run will generate roughly 0 Mb of data 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. @@ -285804,8 +286209,6 @@ 76: 76: There were 2 NOTEs 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: 76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm @@ -285813,15 +286216,6 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 2 NOTEs 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -285832,33 +286226,40 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: +76: There were 2 NOTEs +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 0 out of 4 running as a composite GROMACS +76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 2 out of 4 running as a composite GROMACS +76: This is simulation 0 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 1 out of 4 running as a composite GROMACS +76: This is simulation 3 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: Using 1 OpenMP thread -76: -76: This is simulation 3 out of 4 running as a composite GROMACS +76: This is simulation 2 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process @@ -285868,33 +286269,23 @@ 76: 76: Using 1 OpenMP thread 76: +76: Using 1 OpenMP thread +76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: -76: Writing final coordinates. 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: -76: Writing final coordinates. 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: -76: Writing final coordinates. 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -285902,6 +286293,18 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: +76: Writing final coordinates. +76: +76: Writing final coordinates. +76: +76: Writing final coordinates. 76: 76: Writing final coordinates. 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -285913,16 +286316,16 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (418 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (202 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -285930,13 +286333,13 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -285944,13 +286347,13 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -285958,13 +286361,13 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -285972,11 +286375,11 @@ 76: system, you can probably ignore this warning. 76: 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 +76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: @@ -285984,24 +286387,28 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: Velocities were taken from a Maxwell distribution at 288 K 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: 76: Velocities were taken from a Maxwell distribution at 278 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm +76: Velocities were taken from a Maxwell distribution at 268 K 76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: Velocities were taken from a Maxwell distribution at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -286011,18 +286418,16 @@ 76: 76: There was 1 WARNING 76: -76: This run will generate roughly 0 Mb of data -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: +76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: There were 2 NOTEs +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: There was 1 WARNING +76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -286034,11 +286439,15 @@ 76: 76: This run will generate roughly 0 Mb of data 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 268 K +76: +76: There were 2 NOTEs +76: +76: There was 1 WARNING 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -286049,24 +286458,18 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: This run will generate roughly 0 Mb of data +76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: -76: This run will generate roughly 0 Mb of data -76: 76: There were 2 NOTEs 76: 76: There was 1 WARNING 76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Velocities were taken from a Maxwell distribution at 288 K -76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm @@ -286074,11 +286477,9 @@ 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: -76: This run will generate roughly 0 Mb of data 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -286087,69 +286488,59 @@ 76: There were 2 NOTEs 76: 76: There was 1 WARNING +76: +76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 3 out of 4 running as a composite GROMACS +76: This is simulation 2 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: Using 1 MPI process -76: Using 1 OpenMP thread -76: -76: -76: NOTE: The number of threads is not equal to the number of (logical) cpus -76: and the -pin option is set to auto: will not pin threads to cpus. -76: This can lead to significant performance degradation. -76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. +76: This is simulation 0 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: 76: -76: Writing final coordinates. -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Using 1 MPI process 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: Using 1 OpenMP thread +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: +76: This is simulation 3 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: 76: -76: NOTE: The number of threads is not equal to the number of (logical) cpus -76: and the -pin option is set to auto: will not pin threads to cpus. -76: This can lead to significant performance degradation. -76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. +76: Using 1 MPI process +76: Using 1 OpenMP thread 76: -76: Writing final coordinates. -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: Using 1 OpenMP thread 76: -76: This is simulation 0 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process 76: Using 1 OpenMP thread 76: +76: Using 1 OpenMP thread +76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: -76: Writing final coordinates. -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: -76: This is simulation 2 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: 76: -76: Using 1 MPI process -76: Using 1 OpenMP thread +76: NOTE: The number of threads is not equal to the number of (logical) cpus +76: and the -pin option is set to auto: will not pin threads to cpus. +76: This can lead to significant performance degradation. +76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: +76: NOTE: The number of threads is not equal to the number of (logical) cpus +76: and the -pin option is set to auto: will not pin threads to cpus. +76: This can lead to significant performance degradation. +76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -286157,6 +286548,18 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: +76: Writing final coordinates. +76: +76: Writing final coordinates. +76: +76: Writing final coordinates. 76: 76: Writing final coordinates. 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -286167,58 +286570,58 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (275 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (166 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 +76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: @@ -286226,8 +286629,19 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Velocities were taken from a Maxwell distribution at 288 K +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 278 K +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 268 K 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -286237,21 +286651,16 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: -76: This run will generate roughly 0 Mb of data -76: 76: There were 3 NOTEs -76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -286262,23 +286671,16 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: This run will generate roughly 0 Mb of data +76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: -76: This run will generate roughly 0 Mb of data -76: 76: There were 3 NOTEs 76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Velocities were taken from a Maxwell distribution at 288 K -76: -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm @@ -286287,13 +286689,14 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: -76: This run will generate roughly 0 Mb of data 76: 76: There were 3 NOTEs 76: @@ -286301,9 +286704,9 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 268 K -76: +76: Velocities were taken from a Maxwell distribution at 298 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm @@ -286312,78 +286715,66 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: -76: This run will generate roughly 0 Mb of data -76: 76: There were 3 NOTEs +76: +76: This run will generate roughly 0 Mb of data +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 3 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 1 MPI process -76: Using 1 OpenMP thread -76: +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: NOTE: The number of threads is not equal to the number of (logical) cpus -76: and the -pin option is set to auto: will not pin threads to cpus. -76: This can lead to significant performance degradation. -76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: Writing final coordinates. -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: Using 1 OpenMP thread -76: -76: -76: NOTE: The number of threads is not equal to the number of (logical) cpus -76: and the -pin option is set to auto: will not pin threads to cpus. -76: This can lead to significant performance degradation. -76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. +76: This is simulation 3 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: 76: -76: Writing final coordinates. -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: Using 1 MPI process +76: This is simulation 0 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: 76: -76: This is simulation 2 out of 4 running as a composite GROMACS +76: Using 1 MPI process +76: Using 1 OpenMP thread This is simulation 2 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process 76: Using 1 OpenMP thread 76: 76: +76: +76: Using 1 OpenMP thread +76: +76: Using 1 OpenMP thread +76: +76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. 76: -76: Writing final coordinates. -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: -76: This is simulation 0 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 1 MPI process -76: Using 1 OpenMP thread +76: NOTE: The number of threads is not equal to the number of (logical) cpus +76: and the -pin option is set to auto: will not pin threads to cpus. +76: This can lead to significant performance degradation. +76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: +76: NOTE: The number of threads is not equal to the number of (logical) cpus +76: and the -pin option is set to auto: will not pin threads to cpus. +76: This can lead to significant performance degradation. +76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -286391,6 +286782,18 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: +76: Writing final coordinates. +76: +76: Writing final coordinates. +76: +76: Writing final coordinates. 76: 76: Writing final coordinates. 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -286401,21 +286804,21 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (259 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (167 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -286423,18 +286826,18 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -286442,18 +286845,18 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -286461,28 +286864,28 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating 76: first with Berendsen pressure coupling. If you are not equilibrating the 76: system, you can probably ignore this warning. 76: -76: Generating 1-4 interactions: fudge = 0.5 -76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations @@ -286492,19 +286895,27 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: Velocities were taken from a Maxwell distribution at 288 K +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 278 K +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 268 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: -76: There were 3 NOTEs -76: -76: There was 1 WARNING -76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm @@ -286515,17 +286926,9 @@ 76: 76: This run will generate roughly 0 Mb of data 76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Velocities were taken from a Maxwell distribution at 268 K -76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: There were 3 NOTEs 76: -76: Velocities were taken from a Maxwell distribution at 278 K +76: There was 1 WARNING 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -286536,11 +286939,9 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -286549,6 +286950,8 @@ 76: There were 3 NOTEs 76: 76: There was 1 WARNING +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm @@ -286559,7 +286962,7 @@ 76: 76: This run will generate roughly 0 Mb of data 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -286573,7 +286976,7 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 288 K +76: Velocities were taken from a Maxwell distribution at 298 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -286584,9 +286987,7 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -286595,49 +286996,42 @@ 76: There were 3 NOTEs 76: 76: There was 1 WARNING +76: +76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 2 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: Using 1 MPI process -76: Using 1 OpenMP thread +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: NOTE: The number of threads is not equal to the number of (logical) cpus -76: and the -pin option is set to auto: will not pin threads to cpus. -76: This can lead to significant performance degradation. -76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. +76: This is simulation 3 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: +76: This is simulation 0 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: 76: -76: Writing final coordinates. -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: Using 1 MPI process +76: This is simulation 2 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: 76: +76: Using 1 MPI process 76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: Using 1 OpenMP thread 76: +76: Using 1 MPI process +76: Using 1 OpenMP thread 76: -76: NOTE: The number of threads is not equal to the number of (logical) cpus -76: and the -pin option is set to auto: will not pin threads to cpus. -76: This can lead to significant performance degradation. -76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: -76: Writing final coordinates. -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: Using 1 OpenMP thread 76: -76: This is simulation 3 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: +76: Using 1 OpenMP thread 76: -76: Using 1 MPI process 76: Using 1 OpenMP thread 76: 76: @@ -286645,19 +287039,16 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: -76: Writing final coordinates. -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 0 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 1 MPI process -76: Using 1 OpenMP thread +76: NOTE: The number of threads is not equal to the number of (logical) cpus +76: and the -pin option is set to auto: will not pin threads to cpus. +76: This can lead to significant performance degradation. +76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: +76: NOTE: The number of threads is not equal to the number of (logical) cpus +76: and the -pin option is set to auto: will not pin threads to cpus. +76: This can lead to significant performance degradation. +76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -286665,6 +287056,18 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: +76: Writing final coordinates. +76: +76: Writing final coordinates. +76: +76: Writing final coordinates. 76: 76: Writing final coordinates. 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -286673,18 +287076,18 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (308 ms) 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (168 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. @@ -286698,7 +287101,7 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -286709,43 +287112,52 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: This run will generate roughly 0 Mb of data +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: -76: This run will generate roughly 0 Mb of data -76: 76: There were 2 NOTEs 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Velocities were taken from a Maxwell distribution at 298 K 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. +76: There were 2 NOTEs 76: +76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: This run will generate roughly 0 Mb of data +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: There were 2 NOTEs +76: This run will generate roughly 0 Mb of data +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: +76: This is simulation 1 out of 2 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: +76: +76: Using 2 MPI processes +76: Using 1 OpenMP thread per MPI process +76: 76: This is simulation 0 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: @@ -286757,17 +287169,6 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: -76: This is simulation 1 out of 2 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 2 MPI processes -76: Using 1 OpenMP thread per MPI process -76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -286775,38 +287176,42 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: +76: Writing final coordinates. 76: 76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.6%. +76: Average load imbalance: 0.8%. 76: The balanceable part of the MD step is 46%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.7%. -76: -76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +76: Part of the total run time spent waiting due to load imbalance: 0.3%. 76: -76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.7%. +76: Average load imbalance: 1.5%. 76: The balanceable part of the MD step is 46%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.3%. +76: Part of the total run time spent waiting due to load imbalance: 0.7%. 76: +76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (159 ms) +76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -286814,69 +287219,57 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating 76: first with Berendsen pressure coupling. If you are not equilibrating the 76: system, you can probably ignore this warning. 76: -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (335 ms) -76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 -76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Velocities were taken from a Maxwell distribution at 278 K -76: 76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: -76: This run will generate roughly 0 Mb of data 76: 76: There were 2 NOTEs 76: 76: There was 1 WARNING 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 76: -76: Velocities were taken from a Maxwell distribution at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: This run will generate roughly 0 Mb of data 76: +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: There were 2 NOTEs +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: There was 1 WARNING +76: Velocities were taken from a Maxwell distribution at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -286887,40 +287280,20 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: -76: This is simulation 1 out of 2 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 2 MPI processes -76: Using 1 OpenMP thread per MPI process -76: -76: -76: NOTE: The number of threads is not equal to the number of (logical) cpus -76: and the -pin option is set to auto: will not pin threads to cpus. -76: This can lead to significant performance degradation. -76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. 76: -76: Writing final coordinates. +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: 76: -76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.5%. -76: The balanceable part of the MD step is 48%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.7%. -76: 76: -76: NOTE: 10 % of the run time was spent in domain decomposition, -76: 2 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) +76: There were 2 NOTEs 76: -76: NOTE: 5 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options +76: There was 1 WARNING 76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: This is simulation 0 out of 2 running as a composite GROMACS @@ -286929,6 +287302,17 @@ 76: Using 2 MPI processes 76: Using 1 OpenMP thread per MPI process 76: +76: This is simulation 1 out of 2 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: +76: +76: Using 2 MPI processes +76: Using 1 OpenMP thread per MPI process +76: +76: +76: NOTE: The number of threads is not equal to the number of (logical) cpus +76: and the -pin option is set to auto: will not pin threads to cpus. +76: This can lead to significant performance degradation. +76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -286936,48 +287320,53 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: +76: Writing final coordinates. 76: 76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.0%. +76: Average load imbalance: 0.8%. 76: The balanceable part of the MD step is 48%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.5%. +76: Part of the total run time spent waiting due to load imbalance: 0.4%. 76: 76: -76: NOTE: 10 % of the run time was spent in domain decomposition, -76: 2 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) 76: -76: NOTE: 6 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options +76: Dynamic load balancing report: +76: DLB was off during the run due to low measured imbalance. +76: Average load imbalance: 1.0%. +76: The balanceable part of the MD step is 47%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.5%. +76: 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (266 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (159 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: @@ -286988,15 +287377,9 @@ 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Velocities were taken from a Maxwell distribution at 278 K -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Velocities were taken from a Maxwell distribution at 298 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -287007,22 +287390,30 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: -76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: 76: This run will generate roughly 0 Mb of data 76: +76: There were 3 NOTEs +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 298 K +76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: 76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -287030,14 +287421,21 @@ 76: 76: 76: -76: 76: There were 3 NOTEs 76: -76: There were 3 NOTEs 76: This run will generate roughly 0 Mb of data +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: +76: This is simulation 0 out of 2 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: +76: +76: Using 2 MPI processes +76: Using 1 OpenMP thread per MPI process +76: 76: This is simulation 1 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: @@ -287049,17 +287447,6 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: -76: This is simulation 0 out of 2 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 2 MPI processes -76: Using 1 OpenMP thread per MPI process -76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -287067,45 +287454,47 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: +76: Writing final coordinates. 76: 76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.6%. -76: The balanceable part of the MD step is 49%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.3%. -76: +76: Average load imbalance: 1.5%. +76: The balanceable part of the MD step is 47%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.7%. 76: -76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.5%. +76: Average load imbalance: 0.9%. 76: The balanceable part of the MD step is 48%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.7%. +76: Part of the total run time spent waiting due to load imbalance: 0.4%. 76: 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (173 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (158 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -287113,18 +287502,18 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -287146,18 +287535,18 @@ 76: 76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 76: -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: -76: This run will generate roughly 0 Mb of data 76: 76: There were 3 NOTEs 76: @@ -287168,9 +287557,9 @@ 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Velocities were taken from a Maxwell distribution at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 76: @@ -287178,14 +287567,14 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: This run will generate roughly 0 Mb of data +76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: -76: This run will generate roughly 0 Mb of data -76: 76: There were 3 NOTEs 76: 76: There was 1 WARNING @@ -287195,11 +287584,13 @@ 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 0 out of 2 running as a composite GROMACS +76: This is simulation 1 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes -76: This is simulation 1 out of 2 running as a composite GROMACS +76: Using 1 OpenMP thread per MPI process +76: +76: This is simulation 0 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes @@ -287210,10 +287601,6 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: Using 1 OpenMP thread per MPI process -76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -287221,52 +287608,51 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: +76: Writing final coordinates. 76: 76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.4%. +76: Average load imbalance: 0.9%. 76: The balanceable part of the MD step is 47%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.2%. -76: +76: Part of the total run time spent waiting due to load imbalance: 0.4%. 76: -76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.5%. -76: The balanceable part of the MD step is 46%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.7%. -76: +76: Average load imbalance: 0.3%. +76: The balanceable part of the MD step is 48%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.2%. 76: -76: NOTE: 6 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (182 ms) -76: -76: [----------] 8 tests from LF/ReplicaExchangeTest (2278 ms total) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (158 ms) +76: [----------] 8 tests from LF/ReplicaExchangeTest (1346 ms total) 76: 76: [----------] 2 tests from VV/ReplicaExchangeTest 76: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. @@ -287280,44 +287666,37 @@ 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: Velocities were taken from a Maxwell distribution at 288 K 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. +76: Generated 330891 of the 330891 1-4 parameter combinations 76: +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: This run will generate roughly 0 Mb of data +76: Velocities were taken from a Maxwell distribution at 278 K 76: -76: There were 2 NOTEs +76: Velocities were taken from a Maxwell distribution at 268 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K 76: -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm @@ -287326,24 +287705,21 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: 76: This run will generate roughly 0 Mb of data 76: 76: There were 2 NOTEs +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: -76: Velocities were taken from a Maxwell distribution at 288 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 76: @@ -287351,21 +287727,31 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: +76: +76: There were 2 NOTEs +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: -76: This run will generate roughly 0 Mb of data 76: 76: There were 2 NOTEs 76: +76: This run will generate roughly 0 Mb of data +76: +76: This run will generate roughly 0 Mb of data +76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 268 K +76: Velocities were taken from a Maxwell distribution at 298 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -287378,7 +287764,7 @@ 76: 76: This run will generate roughly 0 Mb of data 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -287386,44 +287772,39 @@ 76: 76: There were 2 NOTEs 76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 2 out of 4 running as a composite GROMACS +76: This is simulation 0 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: +76: This is simulation 3 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: Using 1 OpenMP thread +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: +76: This is simulation 2 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: 76: -76: NOTE: The number of threads is not equal to the number of (logical) cpus -76: and the -pin option is set to auto: will not pin threads to cpus. -76: This can lead to significant performance degradation. -76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Using 1 MPI process 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: Using 1 OpenMP thread 76: +76: Using 1 MPI process +76: Using 1 OpenMP thread 76: -76: NOTE: The number of threads is not equal to the number of (logical) cpus -76: and the -pin option is set to auto: will not pin threads to cpus. -76: This can lead to significant performance degradation. -76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: Using 1 OpenMP thread 76: -76: This is simulation 0 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: +76: Using 1 OpenMP thread 76: -76: Using 1 MPI process 76: Using 1 OpenMP thread 76: 76: @@ -287431,17 +287812,16 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 3 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 1 MPI process -76: Using 1 OpenMP thread +76: NOTE: The number of threads is not equal to the number of (logical) cpus +76: and the -pin option is set to auto: will not pin threads to cpus. +76: This can lead to significant performance degradation. +76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: +76: NOTE: The number of threads is not equal to the number of (logical) cpus +76: and the -pin option is set to auto: will not pin threads to cpus. +76: This can lead to significant performance degradation. +76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -287449,6 +287829,14 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: +76: Writing final coordinates. 76: 76: Writing final coordinates. 76: @@ -287461,11 +287849,9 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: Writing final coordinates. -76: 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (369 ms) +76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (167 ms) 76: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: @@ -287479,10 +287865,10 @@ 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: -76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generating 1-4 interactions: fudge = 0.5 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: @@ -287490,12 +287876,14 @@ 76: 76: Velocities were taken from a Maxwell distribution at 278 K 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 76: -76: Velocities were taken from a Maxwell distribution at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -287503,18 +287891,24 @@ 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 2 NOTEs -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: Velocities were taken from a Maxwell distribution at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: This run will generate roughly 0 Mb of data +76: +76: +76: There were 2 NOTEs 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -287525,16 +287919,10 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 2 NOTEs -76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: This is simulation 0 out of 2 running as a composite GROMACS @@ -287543,15 +287931,6 @@ 76: Using 2 MPI processes 76: Using 1 OpenMP thread per MPI process 76: -76: -76: NOTE: The number of threads is not equal to the number of (logical) cpus -76: and the -pin option is set to auto: will not pin threads to cpus. -76: This can lead to significant performance degradation. -76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: 76: This is simulation 1 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: @@ -287563,39 +287942,46 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: +76: NOTE: The number of threads is not equal to the number of (logical) cpus +76: and the -pin option is set to auto: will not pin threads to cpus. +76: This can lead to significant performance degradation. +76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: +76: Writing final coordinates. 76: 76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.8%. -76: The balanceable part of the MD step is 37%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.3%. +76: Average load imbalance: 1.3%. +76: The balanceable part of the MD step is 36%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.5%. 76: 76: -76: Writing final coordinates. -76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.2%. -76: The balanceable part of the MD step is 38%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.4%. +76: Average load imbalance: 0.1%. +76: The balanceable part of the MD step is 37%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. 76: 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (313 ms) -76: [----------] 2 tests from VV/ReplicaExchangeTest (745 ms total) +76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (160 ms) +76: [----------] 2 tests from VV/ReplicaExchangeTest (328 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 10 tests from 2 test suites ran. (3060 ms total) +76: [==========] 10 tests from 2 test suites ran. (1697 ms total) 76: [ PASSED ] 10 tests. -76/91 Test #76: MdrunMultiSimReplexEquivalenceTests .......... Passed 3.55 sec +76/91 Test #76: MdrunMultiSimReplexEquivalenceTests .......... Passed 1.91 sec test 77 Start 77: MdrunMpi1RankPmeTests @@ -287605,34 +287991,25 @@ 77: [==========] Running 19 tests from 1 test suite. 77: [----------] Global test environment set-up. 77: [----------] 19 tests from ReproducesEnergies/PmeTest -77: Number of degrees of freedom in T-Coupling group rest is 12.00 -77: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -77: -77: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -77: NVE simulation: will use the initial temperature of 1046.791 K for -77: determining the Verlet buffer size -77: -77: -77: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -77: The optimal PME mesh load for parallel simulations is below 0.5 -77: and for highly parallel simulations between 0.25 and 0.33, -77: for higher performance, increase the cut-off and the PME grid spacing. -77: -77: -77: -77: There were 2 NOTEs -77: Setting the LD random seed to -595626626 +77: Setting the LD random seed to -1230012541 77: 77: Generated 8 of the 10 non-bonded parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'Methanol' 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: Number of degrees of freedom in T-Coupling group rest is 12.00 +77: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 77: 77: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 77: 77: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 77: +77: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +77: NVE simulation: will use the initial temperature of 1046.791 K for +77: determining the Verlet buffer size +77: +77: 77: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 77: 77: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -287643,33 +288020,42 @@ 77: 77: Estimate for the relative computational load of the PME mesh part: 1.00 77: +77: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +77: The optimal PME mesh load for parallel simulations is below 0.5 +77: and for highly parallel simulations between 0.25 and 0.33, +77: for higher performance, increase the cut-off and the PME grid spacing. +77: +77: +77: 77: This run will generate roughly 0 Mb of data 77: +77: There were 2 NOTEs +77: Setting the LD random seed to -857751589 +77: +77: Generated 8 of the 10 non-bonded parameter combinations +77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 77: For a correct single-point energy evaluation with nsteps = 0, use 77: continuation = yes to avoid constraining the input coordinates. 77: -77: Setting the LD random seed to -1342680210 -77: -77: Generated 8 of the 10 non-bonded parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'Methanol' 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: 77: Searching the wall atom type(s) -77: 77: Number of degrees of freedom in T-Coupling group rest is 13.00 77: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +77: 77: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 77: +77: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K +77: 77: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 77: NVE simulation: will use the initial temperature of 966.268 K for 77: determining the Verlet buffer size 77: 77: -77: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K -77: 77: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 77: 77: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -287680,16 +288066,16 @@ 77: 77: Estimate for the relative computational load of the PME mesh part: 1.00 77: -77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 77: The optimal PME mesh load for parallel simulations is below 0.5 77: and for highly parallel simulations between 0.25 and 0.33, 77: for higher performance, increase the cut-off and the PME grid spacing. 77: 77: -77: This run will generate roughly 0 Mb of data 77: 77: There were 3 NOTEs +77: +77: This run will generate roughly 0 Mb of data 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu 77: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used @@ -287703,15 +288089,15 @@ 77: 20 steps, 0.0 ps. 77: 77: Writing final coordinates. -77: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (11223 ms) -77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.025 0.013 198.0 +77: Time: 0.025 0.013 199.4 77: (ns/day) (hour/ns) -77: Performance: 142.787 0.168 +77: Performance: 143.856 0.167 77: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9727 ms) +77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto +77: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process 77: @@ -287723,7 +288109,13 @@ 77: 20 steps, 0.0 ps. 77: 77: Writing final coordinates. -77: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (16 ms) +77: +77: Core t (s) Wall t (s) (%) +77: Time: 0.024 0.012 199.4 +77: (ns/day) (hour/ns) +77: Performance: 152.879 0.157 +77: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (15 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 77: Test is being skipped because: @@ -287749,13 +288141,7 @@ 77: 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -77: -77: Core t (s) Wall t (s) (%) -77: Time: 0.024 0.012 199.3 -77: (ns/day) (hour/ns) -77: Performance: 148.363 0.162 -77: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +77: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process 77: @@ -287767,11 +288153,11 @@ 77: 0 steps, 0.0 ps. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 194.7 +77: Time: 0.005 0.002 195.0 77: (ns/day) (hour/ns) -77: Performance: 38.996 0.615 +77: Performance: 36.037 0.666 77: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (32355 ms) +77: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (30688 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 77: Test is being skipped because: @@ -287866,9 +288252,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.023 0.012 199.3 +77: Time: 0.024 0.012 199.4 77: (ns/day) (hour/ns) -77: Performance: 154.364 0.155 +77: Performance: 149.992 0.160 77: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (15 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu @@ -287887,10 +288273,10 @@ 77: Non-GPU build of GROMACS. 77: 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -77: [----------] 19 tests from ReproducesEnergies/PmeTest (43611 ms total) +77: [----------] 19 tests from ReproducesEnergies/PmeTest (40448 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 19 tests from 1 test suite ran. (43628 ms total) +77: [==========] 19 tests from 1 test suite ran. (40457 ms total) 77: [ PASSED ] 4 tests. 77: [ SKIPPED ] 15 tests, listed below: 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -287908,7 +288294,7 @@ 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -77/91 Test #77: MdrunMpi1RankPmeTests ........................ Passed 43.90 sec +77/91 Test #77: MdrunMpi1RankPmeTests ........................ Passed 40.62 sec test 78 Start 78: MdrunMpi2RankPmeTests @@ -287918,23 +288304,16 @@ 78: [==========] Running 19 tests from 1 test suite. 78: [----------] Global test environment set-up. 78: [----------] 19 tests from ReproducesEnergies/PmeTest -78: Setting the LD random seed to -19451041 +78: Setting the LD random seed to -176685107 78: 78: Generated 8 of the 10 non-bonded parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'Methanol' 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' -78: Number of degrees of freedom in T-Coupling group rest is 12.00 -78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: 78: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 78: -78: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -78: NVE simulation: will use the initial temperature of 1046.791 K for -78: determining the Verlet buffer size -78: -78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 78: 78: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm @@ -287947,6 +288326,15 @@ 78: 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: +78: This run will generate roughly 0 Mb of data +78: Number of degrees of freedom in T-Coupling group rest is 12.00 +78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +78: +78: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +78: NVE simulation: will use the initial temperature of 1046.791 K for +78: determining the Verlet buffer size +78: +78: 78: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 78: The optimal PME mesh load for parallel simulations is below 0.5 78: and for highly parallel simulations between 0.25 and 0.33, @@ -287954,33 +288342,31 @@ 78: 78: 78: -78: This run will generate roughly 0 Mb of data -78: 78: There were 2 NOTEs -78: Setting the LD random seed to 430958335 -78: -78: Generated 8 of the 10 non-bonded parameter combinations 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: +78: Setting the LD random seed to -168018090 +78: +78: Generated 8 of the 10 non-bonded parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'Methanol' 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' +78: +78: Searching the wall atom type(s) 78: Number of degrees of freedom in T-Coupling group rest is 13.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: +78: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +78: 78: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 78: NVE simulation: will use the initial temperature of 966.268 K for 78: determining the Verlet buffer size 78: 78: -78: Searching the wall atom type(s) -78: -78: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 78: 78: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm @@ -287993,7 +288379,6 @@ 78: 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: -78: This run will generate roughly 0 Mb of data 78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 78: The optimal PME mesh load for parallel simulations is below 0.5 @@ -288001,6 +288386,7 @@ 78: for higher performance, increase the cut-off and the PME grid spacing. 78: 78: +78: This run will generate roughly 0 Mb of data 78: 78: There were 3 NOTEs 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu @@ -288020,20 +288406,20 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.3%. -78: The balanceable part of the MD step is 15%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.2%. +78: Average load imbalance: 1.9%. +78: The balanceable part of the MD step is 16%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.3%. 78: 78: -78: NOTE: 9 % of the run time was spent communicating energies, +78: NOTE: 7 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.045 0.011 398.3 +78: Time: 0.044 0.011 398.2 78: (ns/day) (hour/ns) -78: Performance: 160.871 0.149 +78: Performance: 165.860 0.145 78: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9703 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9717 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 78: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used @@ -288051,15 +288437,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.5%. +78: Average load imbalance: 0.8%. 78: The balanceable part of the MD step is 15%, load imbalance is computed from this. 78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.040 0.010 398.2 +78: Time: 0.040 0.010 398.1 78: (ns/day) (hour/ns) -78: Performance: 180.269 0.133 +78: Performance: 179.624 0.134 78: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (13 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -288081,11 +288467,11 @@ 78: 0 steps, 0.0 ps. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.006 0.002 381.0 +78: Time: 0.007 0.002 380.7 78: (ns/day) (hour/ns) -78: Performance: 50.794 0.472 +78: Performance: 50.123 0.479 78: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (31535 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (30105 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu @@ -288105,11 +288491,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 10.283 2.571 400.0 +78: Time: 10.231 2.558 400.0 78: (ns/day) (hour/ns) -78: Performance: 0.706 34.008 +78: Performance: 0.709 33.835 78: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (5133 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (5106 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto 78: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used @@ -288125,9 +288511,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.046 0.012 395.2 +78: Time: 0.046 0.012 395.6 78: (ns/day) (hour/ns) -78: Performance: 155.965 0.154 +78: Performance: 155.051 0.155 78: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (14 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu @@ -288149,11 +288535,11 @@ 78: 0 steps, 0.0 ps. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 39.917 9.980 400.0 +78: Time: 38.075 9.519 400.0 78: (ns/day) (hour/ns) -78: Performance: 0.009 2772.102 +78: Performance: 0.009 2644.205 78: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (19958 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (19037 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu @@ -288175,25 +288561,25 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.5%. +78: Average load imbalance: 0.8%. 78: The balanceable part of the MD step is 15%, load imbalance is computed from this. 78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.039 0.010 398.2 +78: Time: 0.040 0.010 398.1 78: (ns/day) (hour/ns) -78: Performance: 183.762 0.131 +78: Performance: 178.596 0.134 78: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (13 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -78: [----------] 19 tests from ReproducesEnergies/PmeTest (66373 ms total) +78: [----------] 19 tests from ReproducesEnergies/PmeTest (64011 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 19 tests from 1 test suite ran. (66387 ms total) +78: [==========] 19 tests from 1 test suite ran. (64024 ms total) 78: [ PASSED ] 7 tests. 78: [ SKIPPED ] 12 tests, listed below: 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -288208,7 +288594,7 @@ 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -78/91 Test #78: MdrunMpi2RankPmeTests ........................ Passed 66.55 sec +78/91 Test #78: MdrunMpi2RankPmeTests ........................ Passed 64.17 sec test 79 Start 79: MdrunCoordinationBasicTests1Rank @@ -288264,9 +288650,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.002 0.002 98.0 +79: Time: 0.003 0.003 98.2 79: (ns/day) (hour/ns) -79: Performance: 593.392 0.040 +79: Performance: 483.184 0.050 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -288287,8 +288673,6 @@ 79: determining the Verlet buffer size 79: 79: -79: There were 3 NOTEs -79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -288298,6 +288682,8 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: +79: There were 3 NOTEs 79: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -288312,9 +288698,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 96.1 +79: Time: 0.001 0.001 96.7 79: (ns/day) (hour/ns) -79: Performance: 1540.534 0.016 +79: Performance: 1095.411 0.022 79: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -288375,9 +288761,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.5 +79: Time: 0.001 0.001 95.0 79: (ns/day) (hour/ns) -79: Performance: 1866.281 0.013 +79: Performance: 1889.753 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -288403,6 +288789,14 @@ 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: COM removal frequency is set to (1). 79: Other settings require a global communication frequency of 100. @@ -288412,14 +288806,6 @@ 79: 79: 79: There were 4 NOTEs -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -288434,9 +288820,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.5 +79: Time: 0.001 0.001 96.5 79: (ns/day) (hour/ns) -79: Performance: 1885.127 0.013 +79: Performance: 1162.815 0.021 79: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -288493,11 +288879,14 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.9 +79: Time: 0.001 0.001 95.3 79: (ns/day) (hour/ns) -79: Performance: 1727.108 0.014 +79: Performance: 1836.790 0.013 79: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -288509,13 +288898,6 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -288523,6 +288905,10 @@ 79: determining the Verlet buffer size 79: 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -288552,18 +288938,18 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.001 0.001 95.4 +79: Time: 0.001 0.001 96.6 79: (ns/day) (hour/ns) -79: Performance: 2114.862 0.011 +79: Performance: 1365.985 0.018 79: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -79: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (41 ms) -79: [----------] 1 test from BasicPropagators/PeriodicActionsTest (41 ms total) +79: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (46 ms) +79: [----------] 1 test from BasicPropagators/PeriodicActionsTest (46 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 1 test from 1 test suite ran. (47 ms total) +79: [==========] 1 test from 1 test suite ran. (55 ms total) 79: [ PASSED ] 1 test. -79/91 Test #79: MdrunCoordinationBasicTests1Rank ............. Passed 0.25 sec +79/91 Test #79: MdrunCoordinationBasicTests1Rank ............. Passed 0.26 sec test 80 Start 80: MdrunCoordinationBasicTests2Ranks @@ -288587,23 +288973,23 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: NVE simulation: will use the initial temperature of 68.810 K for 80: determining the Verlet buffer size 80: +80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 80: -80: There were 3 NOTEs -80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: There were 3 NOTEs +80: 80: This run will generate roughly 0 Mb of data 80: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used @@ -288620,20 +289006,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 7.9%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.7%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 2.0%. +80: The balanceable part of the MD step is 56%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: -80: NOTE: 30 % of the run time was spent communicating energies, +80: NOTE: 36 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.006 0.003 196.3 +80: Time: 0.007 0.004 175.9 80: (ns/day) (hour/ns) -80: Performance: 465.108 0.052 +80: Performance: 388.522 0.062 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -288680,25 +289065,24 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.9%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.7%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.8%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 23 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 191.6 +80: Time: 0.004 0.002 192.8 80: (ns/day) (hour/ns) -80: Performance: 1116.555 0.021 +80: Performance: 763.064 0.031 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -288713,6 +289097,9 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -288720,6 +289107,16 @@ 80: determining the Verlet buffer size 80: 80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: 80: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: COM removal frequency is set to (1). 80: Other settings require a global communication frequency of 4. @@ -288737,19 +289134,6 @@ 80: 80: Using 1 OpenMP thread per MPI process 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. 80: @@ -288758,28 +289142,24 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 7.1%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.5%. +80: Average load imbalance: 4.3%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.2%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 27 % of the run time was spent in domain decomposition, -80: 3 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: -80: NOTE: 22 % of the run time was spent communicating energies, +80: NOTE: 30 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 193.2 +80: Time: 0.002 0.001 190.2 80: (ns/day) (hour/ns) -80: Performance: 979.582 0.025 +80: Performance: 1143.710 0.021 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -288834,20 +289214,23 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 8.9%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 4.3%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 2.4%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: +80: NOTE: 13 % of the run time was spent in domain decomposition, +80: 3 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: 80: NOTE: 32 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.8 +80: Time: 0.003 0.001 191.5 80: (ns/day) (hour/ns) -80: Performance: 1359.354 0.018 +80: Performance: 1055.167 0.023 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file @@ -288863,6 +289246,9 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -288870,19 +289256,6 @@ 80: determining the Verlet buffer size 80: 80: -80: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -80: COM removal frequency is set to (1). -80: Other settings require a global communication frequency of 100. -80: Note that this will require additional global communication steps, -80: which will reduce performance when using multiple ranks. -80: Consider setting nstcomm to a multiple of 100. -80: -80: -80: There were 4 NOTEs -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -288892,6 +289265,16 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: +80: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +80: COM removal frequency is set to (1). +80: Other settings require a global communication frequency of 100. +80: Note that this will require additional global communication steps, +80: which will reduce performance when using multiple ranks. +80: Consider setting nstcomm to a multiple of 100. +80: +80: +80: There were 4 NOTEs 80: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -288907,20 +289290,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 9.2%. +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.0%. 80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 4.4%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 33 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.7 +80: Time: 0.002 0.001 181.4 80: (ns/day) (hour/ns) -80: Performance: 1372.528 0.017 +80: Performance: 1212.000 0.020 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -288980,31 +289362,30 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.7%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.2%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.0%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: -80: NOTE: 33 % of the run time was spent communicating energies, +80: NOTE: 34 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 190.8 +80: Time: 0.002 0.001 190.1 80: (ns/day) (hour/ns) -80: Performance: 1359.654 0.018 +80: Performance: 1331.301 0.018 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (44 ms) -80: [----------] 1 test from BasicPropagators/PeriodicActionsTest (44 ms total) +80: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (53 ms) +80: [----------] 1 test from BasicPropagators/PeriodicActionsTest (53 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 1 test from 1 test suite ran. (54 ms total) +80: [==========] 1 test from 1 test suite ran. (66 ms total) 80: [ PASSED ] 1 test. -80/91 Test #80: MdrunCoordinationBasicTests2Ranks ............ Passed 0.25 sec +80/91 Test #80: MdrunCoordinationBasicTests2Ranks ............ Passed 0.28 sec test 81 Start 81: MdrunCoordinationCouplingTests1Rank @@ -289060,9 +289441,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.002 98.1 +81: Time: 0.002 0.002 97.9 81: (ns/day) (hour/ns) -81: Performance: 634.459 0.038 +81: Performance: 763.016 0.031 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -289076,6 +289457,12 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -289086,12 +289473,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -289108,9 +289489,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.2 +81: Time: 0.001 0.001 95.6 81: (ns/day) (hour/ns) -81: Performance: 1492.392 0.016 +81: Performance: 1928.802 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -289126,12 +289507,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -289140,6 +289515,12 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: This run will generate roughly 0 Mb of data 81: @@ -289166,9 +289547,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.1 +81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2177.658 0.011 +81: Performance: 2550.970 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -289225,9 +289606,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.4 +81: Time: 0.001 0.001 95.3 81: (ns/day) (hour/ns) -81: Performance: 1408.136 0.017 +81: Performance: 2408.363 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -289244,12 +289625,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -289258,6 +289633,12 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: This run will generate roughly 0 Mb of data 81: @@ -289284,9 +289665,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.0 +81: Time: 0.001 0.001 95.3 81: (ns/day) (hour/ns) -81: Performance: 2233.718 0.011 +81: Performance: 2407.422 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -289310,16 +289691,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -289329,6 +289700,16 @@ 81: 81: 81: There were 4 NOTEs +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -289343,12 +289724,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.2 +81: Time: 0.001 0.001 95.0 81: (ns/day) (hour/ns) -81: Performance: 2253.326 0.011 +81: Performance: 2566.914 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (37 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (31 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -289376,10 +289757,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -289389,6 +289766,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -289403,9 +289784,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.5 +81: Time: 0.001 0.001 91.2 81: (ns/day) (hour/ns) -81: Performance: 1542.462 0.016 +81: Performance: 1766.225 0.014 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -289425,26 +289806,26 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -289461,7 +289842,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 96.8 81: (ns/day) (hour/ns) -81: Performance: 1405.245 0.017 +81: Performance: 1456.405 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -289483,6 +289864,8 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -289490,19 +289873,17 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -289519,7 +289900,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2436.944 0.010 +81: Performance: 2690.216 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -289549,10 +289930,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -289562,6 +289939,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -289576,9 +289957,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2385.054 0.010 +81: Performance: 2498.213 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -289601,16 +289982,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -289621,6 +289992,16 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -289635,9 +290016,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.8 +81: Time: 0.001 0.001 95.1 81: (ns/day) (hour/ns) -81: Performance: 2403.665 0.010 +81: Performance: 2508.385 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -289660,16 +290041,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -289680,6 +290051,16 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -289694,12 +290075,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.4 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2404.603 0.010 +81: Performance: 2495.178 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (28 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (26 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -289714,12 +290095,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -289729,9 +290104,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: +81: +81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -289746,9 +290127,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.5 +81: Time: 0.001 0.001 96.2 81: (ns/day) (hour/ns) -81: Performance: 1718.916 0.014 +81: Performance: 1918.590 0.013 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -289768,10 +290149,6 @@ 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -289780,6 +290157,10 @@ 81: 81: 81: There were 3 NOTEs +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -289794,9 +290175,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.9 +81: Time: 0.001 0.001 96.1 81: (ns/day) (hour/ns) -81: Performance: 1952.026 0.012 +81: Performance: 1700.412 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -289819,8 +290200,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -289829,6 +290208,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -289844,9 +290225,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 94.6 81: (ns/day) (hour/ns) -81: Performance: 2662.314 0.009 +81: Performance: 2628.240 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -289863,12 +290244,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -289879,6 +290254,12 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -289895,9 +290276,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.8 +81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2442.741 0.010 +81: Performance: 2536.267 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -289946,9 +290327,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2516.582 0.010 +81: Performance: 2542.548 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -289965,6 +290346,12 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -289973,12 +290360,6 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: There were 3 NOTEs 81: @@ -289997,9 +290378,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.9 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2485.112 0.010 +81: Performance: 2566.914 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (25 ms) @@ -290024,6 +290405,8 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -290032,8 +290415,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -290049,9 +290430,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.2 +81: Time: 0.001 0.001 96.1 81: (ns/day) (hour/ns) -81: Performance: 1930.011 0.012 +81: Performance: 1982.173 0.012 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290072,8 +290453,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -290083,6 +290462,8 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -290097,9 +290478,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.4 +81: Time: 0.001 0.001 95.6 81: (ns/day) (hour/ns) -81: Performance: 2246.752 0.011 +81: Performance: 2289.332 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -290149,7 +290530,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2601.602 0.009 +81: Performance: 2680.850 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -290173,8 +290554,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -290184,6 +290563,8 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -290198,9 +290579,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 95.1 81: (ns/day) (hour/ns) -81: Performance: 2480.110 0.010 +81: Performance: 2416.867 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -290249,9 +290630,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2448.567 0.010 +81: Performance: 2449.540 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -290268,14 +290649,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: -81: -81: There were 3 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -290286,6 +290659,14 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: +81: +81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -290300,12 +290681,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.9 +81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2434.055 0.010 +81: Performance: 2455.398 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (25 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (24 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -290320,6 +290701,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -290330,7 +290712,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -290348,9 +290729,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.2 +81: Time: 0.001 0.001 96.4 81: (ns/day) (hour/ns) -81: Performance: 1991.786 0.012 +81: Performance: 1986.647 0.012 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290394,7 +290775,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.4 81: (ns/day) (hour/ns) -81: Performance: 2403.665 0.010 +81: Performance: 2284.239 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -290410,6 +290791,16 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -290421,16 +290812,6 @@ 81: 81: 81: There were 3 NOTEs -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -290446,9 +290827,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.0 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2721.110 0.009 +81: Performance: 2749.038 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -290467,16 +290848,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 3 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -290486,6 +290857,16 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -290501,9 +290882,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.8 +81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2586.311 0.009 +81: Performance: 2563.709 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -290558,7 +290939,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2590.662 0.009 +81: Performance: 2532.098 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -290575,8 +290956,18 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -290586,16 +290977,6 @@ 81: 81: 81: There were 3 NOTEs -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -290611,9 +290992,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.8 +81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2543.598 0.009 +81: Performance: 2562.643 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (25 ms) @@ -290667,9 +291048,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.2 +81: Time: 0.001 0.001 95.9 81: (ns/day) (hour/ns) -81: Performance: 1784.645 0.013 +81: Performance: 1923.382 0.012 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290689,7 +291070,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -290700,6 +291080,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: @@ -290719,28 +291100,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.3 +81: Time: 0.001 0.001 95.5 81: (ns/day) (hour/ns) -81: Performance: 2246.752 0.011 +81: Performance: 2164.650 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290756,11 +291121,24 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -290776,9 +291154,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 94.6 81: (ns/day) (hour/ns) -81: Performance: 2670.392 0.009 +81: Performance: 2663.465 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -290798,17 +291176,9 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: -81: Using 1 MPI process +81: Generated 1 of the 1 non-bonded parameter combinations 81: -81: Non-default thread affinity set, disabling internal thread affinity +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -290816,10 +291186,21 @@ 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: +81: Using 1 MPI process +81: +81: Non-default thread affinity set, disabling internal thread affinity +81: 81: Using 1 OpenMP thread 81: 81: starting mdrun 'Argon' @@ -290828,22 +291209,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 94.6 81: (ns/day) (hour/ns) -81: Performance: 2505.325 0.010 -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data +81: Performance: 2487.119 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -290863,8 +291231,21 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING @@ -290885,7 +291266,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2512.477 0.010 +81: Performance: 2492.150 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -290908,9 +291289,13 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: @@ -290919,10 +291304,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -290938,12 +291319,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2548.860 0.009 +81: Performance: 2428.299 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (25 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (26 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -290986,7 +291367,7 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.1 +81: Time: 0.001 0.001 96.3 81: (ns/day) (hour/ns) 81: Performance: 1920.983 0.012 81: @@ -291002,11 +291383,11 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: @@ -291032,7 +291413,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.3 81: (ns/day) (hour/ns) -81: Performance: 2223.238 0.011 +81: Performance: 2352.269 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -291076,9 +291457,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 94.5 81: (ns/day) (hour/ns) -81: Performance: 2638.370 0.009 +81: Performance: 2562.643 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -291100,25 +291481,12 @@ 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -291138,7 +291506,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2511.453 0.010 +81: Performance: 2537.312 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -291152,9 +291520,22 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -291170,9 +291551,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 94.4 81: (ns/day) (hour/ns) -81: Performance: 2546.752 0.009 +81: Performance: 2533.139 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -291191,6 +291572,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291200,8 +291583,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -291217,9 +291598,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.9 +81: Time: 0.001 0.001 94.6 81: (ns/day) (hour/ns) -81: Performance: 2470.166 0.010 +81: Performance: 2417.815 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (26 ms) @@ -291237,7 +291618,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -291248,6 +291628,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -291265,9 +291646,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.4 +81: Time: 0.001 0.001 96.1 81: (ns/day) (hour/ns) -81: Performance: 1847.809 0.013 +81: Performance: 1913.822 0.013 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291291,9 +291672,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -291309,9 +291690,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.9 +81: Time: 0.001 0.001 95.7 81: (ns/day) (hour/ns) -81: Performance: 2069.397 0.012 +81: Performance: 2366.728 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -291327,6 +291708,9 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -291337,9 +291721,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -291355,9 +291736,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.0 +81: Time: 0.001 0.001 95.1 81: (ns/day) (hour/ns) -81: Performance: 2578.733 0.009 +81: Performance: 2641.764 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -291374,6 +291755,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -291383,23 +291765,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: There were 2 NOTEs 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -291415,9 +291783,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.0 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2562.643 0.009 +81: Performance: 2533.139 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -291431,8 +291799,21 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -291449,9 +291830,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.1 +81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2544.648 0.009 +81: Performance: 2458.337 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -291478,9 +291859,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -291496,12 +291877,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.1 +81: Time: 0.001 0.001 94.9 81: (ns/day) (hour/ns) -81: Performance: 2561.577 0.009 +81: Performance: 2397.118 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (25 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (26 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -291549,9 +291930,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.1 +81: Time: 0.001 0.001 96.2 81: (ns/day) (hour/ns) -81: Performance: 2042.637 0.012 +81: Performance: 2044.671 0.012 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291572,8 +291953,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 3 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291582,6 +291961,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -291598,7 +291979,7 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.6 +81: Time: 0.001 0.001 95.7 81: (ns/day) (hour/ns) 81: Performance: 2406.482 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file @@ -291623,16 +292004,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 4 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291642,6 +292013,16 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 4 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -291657,9 +292038,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.000 0.001 95.1 +81: Time: 0.000 0.001 95.0 81: (ns/day) (hour/ns) -81: Performance: 2804.094 0.009 +81: Performance: 2853.448 0.008 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -291683,16 +292064,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 4 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291702,6 +292073,16 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 4 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -291719,7 +292100,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.2 81: (ns/day) (hour/ns) -81: Performance: 2569.055 0.009 +81: Performance: 2638.370 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -291741,12 +292122,12 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -291777,9 +292158,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.9 +81: Time: 0.001 0.001 95.2 81: (ns/day) (hour/ns) -81: Performance: 2584.142 0.009 +81: Performance: 2638.370 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -291803,7 +292184,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupli 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291813,7 +292193,8 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +81: +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. 81: Note that this will require additional global communication steps, @@ -291837,12 +292218,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.2 +81: Time: 0.001 0.001 95.1 81: (ns/day) (hour/ns) -81: Performance: 2562.643 0.009 +81: Performance: 2663.465 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (24 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (25 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -291868,6 +292249,11 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -291878,11 +292264,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -291900,7 +292281,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 96.2 81: (ns/day) (hour/ns) -81: Performance: 1903.768 0.013 +81: Performance: 1886.859 0.013 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291957,7 +292338,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.4 81: (ns/day) (hour/ns) -81: Performance: 2316.884 0.010 +81: Performance: 2224.041 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -291994,11 +292375,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292014,25 +292395,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 94.6 81: (ns/day) (hour/ns) -81: Performance: 2692.567 0.009 +81: Performance: 2609.315 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -292054,11 +292422,24 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292074,9 +292455,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.8 +81: Time: 0.001 0.001 94.6 81: (ns/day) (hour/ns) -81: Performance: 2583.058 0.009 +81: Performance: 2527.942 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -292104,9 +292485,9 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: @@ -292114,11 +292495,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292134,9 +292515,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2563.709 0.009 +81: Performance: 2545.700 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -292174,11 +292555,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292194,12 +292575,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.8 +81: Time: 0.001 0.001 92.3 81: (ns/day) (hour/ns) -81: Performance: 2547.806 0.009 +81: Performance: 2484.110 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (25 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (26 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -292224,12 +292605,12 @@ 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -292247,9 +292628,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.5 +81: Time: 0.001 0.001 96.3 81: (ns/day) (hour/ns) -81: Performance: 1866.281 0.013 +81: Performance: 1892.656 0.013 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292296,9 +292677,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.2 +81: Time: 0.001 0.001 95.1 81: (ns/day) (hour/ns) -81: Performance: 2139.838 0.011 +81: Performance: 2219.234 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -292347,9 +292728,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 94.6 81: (ns/day) (hour/ns) -81: Performance: 2589.573 0.009 +81: Performance: 2727.133 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -292381,9 +292762,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292399,9 +292780,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.8 +81: Time: 0.001 0.001 94.5 81: (ns/day) (hour/ns) -81: Performance: 2524.833 0.010 +81: Performance: 2565.845 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -292451,9 +292832,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2491.142 0.010 +81: Performance: 2521.733 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -292481,13 +292862,13 @@ 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 3 NOTEs +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292503,9 +292884,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.7 +81: Time: 0.001 0.001 94.5 81: (ns/day) (hour/ns) -81: Performance: 2527.942 0.009 +81: Performance: 2531.057 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (25 ms) @@ -292528,6 +292909,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292538,7 +292920,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -292556,9 +292937,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.1 +81: Time: 0.001 0.001 96.3 81: (ns/day) (hour/ns) -81: Performance: 1982.811 0.012 +81: Performance: 1875.371 0.013 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292579,6 +292960,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292588,8 +292971,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292605,9 +292986,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.3 +81: Time: 0.001 0.001 96.3 81: (ns/day) (hour/ns) -81: Performance: 2280.857 0.011 +81: Performance: 1732.450 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -292630,6 +293011,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292639,8 +293022,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292656,9 +293037,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.5 +81: Time: 0.001 0.001 94.8 81: (ns/day) (hour/ns) -81: Performance: 2633.858 0.009 +81: Performance: 2685.525 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -292708,9 +293089,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.8 +81: Time: 0.001 0.001 94.7 81: (ns/day) (hour/ns) -81: Performance: 2514.528 0.010 +81: Performance: 2530.018 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -292732,19 +293113,19 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292760,9 +293141,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.9 +81: Time: 0.001 0.001 94.5 81: (ns/day) (hour/ns) -81: Performance: 2516.582 0.010 +81: Performance: 2545.700 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -292812,12 +293193,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 94.6 +81: Time: 0.001 0.001 92.3 81: (ns/day) (hour/ns) -81: Performance: 2521.733 0.010 +81: Performance: 2471.157 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (25 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (26 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -292834,6 +293215,7 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: @@ -292842,7 +293224,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -292860,9 +293241,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.6 +81: Time: 0.001 0.001 96.7 81: (ns/day) (hour/ns) -81: Performance: 1965.102 0.012 +81: Performance: 1933.039 0.012 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292878,8 +293259,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292889,6 +293268,8 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292904,9 +293285,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.9 +81: Time: 0.001 0.001 96.1 81: (ns/day) (hour/ns) -81: Performance: 2323.875 0.010 +81: Performance: 2234.528 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -292924,16 +293305,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 4. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 4. -81: -81: -81: There were 3 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292943,6 +293314,16 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 4. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 4. +81: +81: +81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -292958,9 +293339,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.2 +81: Time: 0.001 0.001 95.5 81: (ns/day) (hour/ns) -81: Performance: 2190.823 0.011 +81: Performance: 2746.587 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -292985,9 +293366,9 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: COM removal frequency is set to (5). @@ -293013,9 +293394,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.8 +81: Time: 0.001 0.001 95.7 81: (ns/day) (hour/ns) -81: Performance: 2364.911 0.010 +81: Performance: 2606.004 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -293032,6 +293413,14 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -293044,14 +293433,6 @@ 81: 81: There were 3 NOTEs 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293070,7 +293451,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.8 81: (ns/day) (hour/ns) -81: Performance: 2359.477 0.010 +81: Performance: 2589.573 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -293087,7 +293468,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293096,6 +293476,7 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: COM removal frequency is set to (5). @@ -293123,9 +293504,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.6 +81: Time: 0.001 0.001 95.8 81: (ns/day) (hour/ns) -81: Performance: 1926.992 0.012 +81: Performance: 2590.662 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (25 ms) @@ -293151,6 +293532,10 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293160,10 +293545,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293179,9 +293560,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.7 +81: Time: 0.001 0.001 96.5 81: (ns/day) (hour/ns) -81: Performance: 1888.594 0.013 +81: Performance: 1946.475 0.012 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293203,10 +293584,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293216,6 +293593,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293233,7 +293614,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 96.0 81: (ns/day) (hour/ns) -81: Performance: 2205.726 0.011 +81: Performance: 2220.034 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -293255,6 +293636,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293265,7 +293647,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: @@ -293285,9 +293666,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.5 +81: Time: 0.001 0.001 95.4 81: (ns/day) (hour/ns) -81: Performance: 2601.602 0.009 +81: Performance: 2467.198 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -293312,10 +293693,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293325,6 +293702,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293340,9 +293721,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.6 +81: Time: 0.001 0.001 95.5 81: (ns/day) (hour/ns) -81: Performance: 2390.607 0.010 +81: Performance: 2468.187 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 81: @@ -293367,10 +293748,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293380,6 +293757,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293395,9 +293776,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.5 +81: Time: 0.001 0.001 95.3 81: (ns/day) (hour/ns) -81: Performance: 2419.715 0.010 +81: Performance: 2355.868 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 81: @@ -293450,13 +293831,13 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.5 +81: Time: 0.001 0.001 95.4 81: (ns/day) (hour/ns) -81: Performance: 2354.967 0.010 +81: Performance: 2424.476 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (25 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (26 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 +81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293472,6 +293853,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293480,8 +293863,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293498,9 +293879,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.5 +81: Time: 0.001 0.001 96.4 81: (ns/day) (hour/ns) -81: Performance: 1922.782 0.012 +81: Performance: 1843.937 0.013 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293516,8 +293897,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293527,6 +293906,8 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293542,9 +293923,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.9 +81: Time: 0.001 0.001 96.1 81: (ns/day) (hour/ns) -81: Performance: 2240.216 0.011 +81: Performance: 2115.589 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -293590,7 +293971,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 95.4 81: (ns/day) (hour/ns) -81: Performance: 2571.199 0.009 +81: Performance: 2577.654 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -293617,9 +293998,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293635,9 +294016,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.5 +81: Time: 0.001 0.001 95.4 81: (ns/day) (hour/ns) -81: Performance: 2416.867 0.010 +81: Performance: 2435.017 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: @@ -293656,8 +294037,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293667,6 +294046,8 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293682,9 +294063,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.5 +81: Time: 0.001 0.001 95.4 81: (ns/day) (hour/ns) -81: Performance: 2402.728 0.010 +81: Performance: 2450.515 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: @@ -293701,6 +294082,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293711,7 +294093,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -293729,12 +294110,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.5 +81: Time: 0.001 0.001 95.3 81: (ns/day) (hour/ns) -81: Performance: 2467.198 0.010 +81: Performance: 2420.666 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (25 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (26 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -293749,7 +294130,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293760,6 +294140,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -293777,9 +294158,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.2 +81: Time: 0.001 0.001 96.6 81: (ns/day) (hour/ns) -81: Performance: 1490.586 0.016 +81: Performance: 1915.607 0.013 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293799,13 +294180,13 @@ 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: -81: -81: There were 2 NOTEs 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293821,9 +294202,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.2 +81: Time: 0.001 0.001 96.4 81: (ns/day) (hour/ns) -81: Performance: 2188.488 0.011 +81: Performance: 2131.693 0.011 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -293841,8 +294222,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293852,6 +294231,8 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293867,9 +294248,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.9 +81: Time: 0.001 0.001 95.5 81: (ns/day) (hour/ns) -81: Performance: 2491.142 0.010 +81: Performance: 2645.167 0.009 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -293886,9 +294267,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293899,6 +294277,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293914,9 +294295,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.8 +81: Time: 0.001 0.001 95.7 81: (ns/day) (hour/ns) -81: Performance: 2398.051 0.010 +81: Performance: 2454.420 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: @@ -293930,10 +294311,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293961,9 +294342,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.8 +81: Time: 0.001 0.001 95.9 81: (ns/day) (hour/ns) -81: Performance: 2388.753 0.010 +81: Performance: 2427.342 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: @@ -294008,9 +294389,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 95.7 +81: Time: 0.001 0.001 95.8 81: (ns/day) (hour/ns) -81: Performance: 2433.094 0.010 +81: Performance: 2439.839 0.010 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (25 ms) @@ -294028,14 +294409,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: -81: -81: There were 3 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -294046,6 +294419,14 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: +81: +81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -294062,7 +294443,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 97.8 81: (ns/day) (hour/ns) -81: Performance: 1652.520 0.015 +81: Performance: 1563.602 0.015 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294083,6 +294464,8 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294092,8 +294475,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -294110,7 +294491,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 97.6 81: (ns/day) (hour/ns) -81: Performance: 1894.984 0.013 +81: Performance: 1773.854 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -294133,16 +294514,6 @@ 81: determining the Verlet buffer size 81: 81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 4. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 4. -81: -81: -81: There were 4 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294152,6 +294523,16 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 4. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 4. +81: +81: +81: There were 4 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -294166,9 +294547,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.3 +81: Time: 0.001 0.001 97.4 81: (ns/day) (hour/ns) -81: Performance: 2089.754 0.011 +81: Performance: 2086.922 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -294225,9 +294606,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.5 +81: Time: 0.001 0.001 97.2 81: (ns/day) (hour/ns) -81: Performance: 2006.055 0.012 +81: Performance: 1956.365 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 81: @@ -294251,16 +294632,6 @@ 81: determining the Verlet buffer size 81: 81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 100. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 100. -81: -81: -81: There were 4 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294270,6 +294641,16 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 100. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 100. +81: +81: +81: There were 4 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -294284,9 +294665,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.5 +81: Time: 0.001 0.001 97.3 81: (ns/day) (hour/ns) -81: Performance: 1952.026 0.012 +81: Performance: 1945.246 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 81: @@ -294303,6 +294684,16 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -294319,16 +294710,6 @@ 81: 81: 81: There were 4 NOTEs -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -294345,10 +294726,10 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 97.5 81: (ns/day) (hour/ns) -81: Performance: 1937.903 0.012 +81: Performance: 1696.199 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (25 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (26 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -294369,6 +294750,14 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -294380,14 +294769,6 @@ 81: 81: There was 1 WARNING 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -294403,9 +294784,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 98.0 +81: Time: 0.001 0.001 97.8 81: (ns/day) (hour/ns) -81: Performance: 1541.690 0.016 +81: Performance: 1471.362 0.016 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294425,6 +294806,12 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -294433,18 +294820,12 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size 81: +81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -294459,9 +294840,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.5 +81: Time: 0.001 0.001 97.4 81: (ns/day) (hour/ns) -81: Performance: 1757.659 0.014 +81: Performance: 1731.963 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -294483,16 +294864,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -294503,6 +294874,16 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -294517,9 +294898,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.6 +81: Time: 0.001 0.001 97.4 81: (ns/day) (hour/ns) -81: Performance: 1582.886 0.015 +81: Performance: 1923.382 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -294576,9 +294957,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.4 +81: Time: 0.001 0.001 97.6 81: (ns/day) (hour/ns) -81: Performance: 1720.356 0.014 +81: Performance: 1745.211 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: @@ -294631,14 +295012,13 @@ 81: 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. -81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.4 +81: Time: 0.001 0.001 97.5 81: (ns/day) (hour/ns) -81: Performance: 1833.510 0.013 +81: Performance: 1766.732 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: @@ -294658,6 +295038,7 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -294667,6 +295048,10 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294676,10 +295061,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -294696,7 +295077,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 97.4 81: (ns/day) (hour/ns) -81: Performance: 1843.937 0.013 +81: Performance: 1818.894 0.013 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (26 ms) @@ -294715,12 +295096,6 @@ 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294730,6 +295105,12 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -294746,10 +295127,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.8 +81: Time: 0.001 0.001 97.6 81: (ns/day) (hour/ns) -81: Performance: 1550.225 0.015 -81: Generated 1 of the 1 non-bonded parameter combinations +81: Performance: 1494.202 0.016 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294760,6 +295140,7 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -294796,11 +295177,10 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 97.6 81: (ns/day) (hour/ns) -81: Performance: 1791.912 0.013 +81: Performance: 1730.018 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -81: +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -294810,6 +295190,7 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: +81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -294844,13 +295225,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.5 +81: Time: 0.001 0.001 97.2 81: (ns/day) (hour/ns) -81: Performance: 1637.150 0.015 +81: Performance: 1875.942 0.013 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -81: +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -294861,6 +295241,7 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -294870,6 +295251,10 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +81: Can not increase nstlist because an NVE ensemble is used +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294879,10 +295264,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: 81: Non-default thread affinity set, disabling internal thread affinity @@ -294897,7 +295278,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 97.5 81: (ns/day) (hour/ns) -81: Performance: 1740.772 0.014 +81: Performance: 1740.281 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 81: @@ -294921,6 +295302,8 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294930,8 +295313,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -294948,7 +295329,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 97.4 81: (ns/day) (hour/ns) -81: Performance: 1805.567 0.013 +81: Performance: 1784.645 0.013 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 81: @@ -294972,6 +295353,8 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294981,8 +295364,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -294997,12 +295378,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.3 +81: Time: 0.001 0.001 97.4 81: (ns/day) (hour/ns) -81: Performance: 1780.518 0.013 +81: Performance: 1784.645 0.013 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (28 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (26 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -295047,7 +295428,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 96.7 81: (ns/day) (hour/ns) -81: Performance: 1603.069 0.015 +81: Performance: 1536.691 0.016 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295058,6 +295439,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' @@ -295071,9 +295455,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295089,9 +295470,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.6 +81: Time: 0.001 0.001 96.2 81: (ns/day) (hour/ns) -81: Performance: 1837.886 0.013 +81: Performance: 1741.264 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -295104,22 +295485,12 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: @@ -295128,6 +295499,16 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295143,9 +295524,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.2 +81: Time: 0.001 0.001 96.1 81: (ns/day) (hour/ns) -81: Performance: 2063.850 0.012 +81: Performance: 1996.304 0.012 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -295162,11 +295543,11 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: @@ -295198,14 +295579,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.5 +81: Time: 0.001 0.001 96.2 81: (ns/day) (hour/ns) -81: Performance: 1950.790 0.012 +81: Performance: 1856.160 0.013 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295217,27 +295595,30 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: +81: Generated 1 of the 1 non-bonded parameter combinations 81: -81: There were 3 NOTEs +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295253,14 +295634,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.6 +81: Time: 0.001 0.001 96.5 81: (ns/day) (hour/ns) -81: Performance: 1899.659 0.013 +81: Performance: 1797.664 0.013 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295272,6 +295650,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295282,7 +295664,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: COM removal frequency is set to (5). @@ -295308,12 +295689,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.5 +81: Time: 0.001 0.001 96.1 81: (ns/day) (hour/ns) -81: Performance: 1324.289 0.018 +81: Performance: 1808.747 0.013 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (26 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (27 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -295334,11 +295715,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295349,6 +295725,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295364,9 +295745,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.2 +81: Time: 0.001 0.001 96.5 81: (ns/day) (hour/ns) -81: Performance: 1513.659 0.016 +81: Performance: 1452.970 0.017 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295386,11 +295767,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295401,6 +295777,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295416,9 +295797,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.1 +81: Time: 0.001 0.001 96.5 81: (ns/day) (hour/ns) -81: Performance: 1739.789 0.014 +81: Performance: 1669.085 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -295442,10 +295823,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -295455,6 +295832,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295470,9 +295851,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.6 +81: Time: 0.001 0.001 96.3 81: (ns/day) (hour/ns) -81: Performance: 1896.151 0.013 +81: Performance: 1911.447 0.013 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -295495,7 +295876,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295504,12 +295884,13 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295525,9 +295906,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.7 +81: Time: 0.001 0.001 96.2 81: (ns/day) (hour/ns) -81: Performance: 1793.477 0.013 +81: Performance: 1801.870 0.013 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 81: @@ -295550,6 +295931,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295560,7 +295942,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: @@ -295580,9 +295961,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.0 +81: Time: 0.001 0.001 96.0 81: (ns/day) (hour/ns) -81: Performance: 1738.317 0.014 +81: Performance: 1792.955 0.013 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 81: @@ -295605,6 +295986,12 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295615,12 +296002,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -295637,10 +296018,10 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 96.8 81: (ns/day) (hour/ns) -81: Performance: 1800.817 0.013 +81: Performance: 1714.133 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (26 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (27 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -295652,10 +296033,12 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295666,8 +296049,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295683,9 +296064,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.0 +81: Time: 0.001 0.001 96.6 81: (ns/day) (hour/ns) -81: Performance: 1266.569 0.019 +81: Performance: 1460.895 0.016 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295699,6 +296080,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295709,7 +296091,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -295727,9 +296108,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.3 +81: Time: 0.001 0.001 96.1 81: (ns/day) (hour/ns) -81: Performance: 1622.917 0.015 +81: Performance: 1683.222 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -295747,6 +296128,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -295756,8 +296139,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295773,9 +296154,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.1 +81: Time: 0.001 0.001 95.9 81: (ns/day) (hour/ns) -81: Performance: 1873.090 0.013 +81: Performance: 1822.661 0.013 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -295789,6 +296170,7 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' @@ -295796,15 +296178,14 @@ 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295820,9 +296201,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.8 +81: Time: 0.001 0.001 96.1 81: (ns/day) (hour/ns) -81: Performance: 1788.790 0.013 +81: Performance: 1703.704 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: @@ -295867,9 +296248,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.4 +81: Time: 0.001 0.001 96.3 81: (ns/day) (hour/ns) -81: Performance: 1812.472 0.013 +81: Performance: 1784.645 0.013 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: @@ -295914,9 +296295,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.3 +81: Time: 0.001 0.001 96.2 81: (ns/day) (hour/ns) -81: Performance: 1741.264 0.014 +81: Performance: 1763.697 0.014 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (27 ms) @@ -295962,20 +296343,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.5 +81: Time: 0.001 0.001 97.1 81: (ns/day) (hour/ns) -81: Performance: 1362.059 0.018 -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Performance: 1119.497 0.021 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295986,11 +296356,22 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296006,9 +296387,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.8 +81: Time: 0.001 0.001 96.7 81: (ns/day) (hour/ns) -81: Performance: 1459.165 0.016 +81: Performance: 1421.457 0.017 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -296060,9 +296441,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.2 +81: Time: 0.001 0.001 96.4 81: (ns/day) (hour/ns) -81: Performance: 1506.626 0.016 +81: Performance: 1539.379 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -296115,9 +296496,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.2 +81: Time: 0.001 0.001 96.6 81: (ns/day) (hour/ns) -81: Performance: 1537.074 0.016 +81: Performance: 1501.851 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 81: @@ -296170,9 +296551,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.2 +81: Time: 0.001 0.001 96.6 81: (ns/day) (hour/ns) -81: Performance: 1526.411 0.016 +81: Performance: 1507.363 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 81: @@ -296225,9 +296606,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.8 +81: Time: 0.001 0.001 96.5 81: (ns/day) (hour/ns) -81: Performance: 1487.707 0.016 +81: Performance: 1457.094 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (28 ms) @@ -296261,9 +296642,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296279,9 +296660,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.3 +81: Time: 0.001 0.001 96.5 81: (ns/day) (hour/ns) -81: Performance: 1037.312 0.023 +81: Performance: 1019.459 0.024 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296296,6 +296677,13 @@ 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +81: for current Trotter decomposition methods with vv, nsttcouple and +81: nstpcouple must be equal. Both have been reset to +81: min(nsttcouple,nstpcouple) = 2 +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -296306,13 +296694,6 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -81: for current Trotter decomposition methods with vv, nsttcouple and -81: nstpcouple must be equal. Both have been reset to -81: min(nsttcouple,nstpcouple) = 2 -81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: 81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -296329,9 +296710,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.1 +81: Time: 0.001 0.001 96.4 81: (ns/day) (hour/ns) -81: Performance: 1109.617 0.022 +81: Performance: 1080.237 0.022 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -296348,13 +296729,6 @@ 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -81: for current Trotter decomposition methods with vv, nsttcouple and -81: nstpcouple must be equal. Both have been reset to -81: min(nsttcouple,nstpcouple) = 2 -81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -296365,6 +296739,13 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +81: for current Trotter decomposition methods with vv, nsttcouple and +81: nstpcouple must be equal. Both have been reset to +81: min(nsttcouple,nstpcouple) = 2 +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -296389,9 +296770,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.1 +81: Time: 0.001 0.001 96.4 81: (ns/day) (hour/ns) -81: Performance: 1217.509 0.020 +81: Performance: 1210.809 0.020 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -296409,6 +296790,16 @@ 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: for current Trotter decomposition methods with vv, nsttcouple and 81: nstpcouple must be equal. Both have been reset to @@ -296425,16 +296816,6 @@ 81: 81: 81: There were 4 NOTEs -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296450,9 +296831,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.2 +81: Time: 0.001 0.001 96.9 81: (ns/day) (hour/ns) -81: Performance: 1182.910 0.020 +81: Performance: 1032.444 0.023 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: @@ -296470,6 +296851,13 @@ 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +81: for current Trotter decomposition methods with vv, nsttcouple and +81: nstpcouple must be equal. Both have been reset to +81: min(nsttcouple,nstpcouple) = 2 +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -296480,13 +296868,6 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -81: for current Trotter decomposition methods with vv, nsttcouple and -81: nstpcouple must be equal. Both have been reset to -81: min(nsttcouple,nstpcouple) = 2 -81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -296511,9 +296892,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.1 +81: Time: 0.001 0.001 96.6 81: (ns/day) (hour/ns) -81: Performance: 1148.293 0.021 +81: Performance: 1110.017 0.022 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: @@ -296527,6 +296908,9 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: for current Trotter decomposition methods with vv, nsttcouple and @@ -296544,9 +296928,6 @@ 81: 81: 81: There were 4 NOTEs -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296572,9 +296953,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.5 +81: Time: 0.001 0.001 96.8 81: (ns/day) (hour/ns) -81: Performance: 1152.374 0.021 +81: Performance: 1154.534 0.021 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (30 ms) @@ -296592,6 +296973,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296599,12 +296981,11 @@ 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296620,9 +297001,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.5 +81: Time: 0.001 0.001 97.4 81: (ns/day) (hour/ns) -81: Performance: 1295.059 0.019 +81: Performance: 1076.839 0.022 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296633,12 +297014,12 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296664,9 +297045,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.3 +81: Time: 0.001 0.001 97.2 81: (ns/day) (hour/ns) -81: Performance: 1466.459 0.016 +81: Performance: 1355.168 0.018 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -296692,9 +297073,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296710,9 +297091,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.2 +81: Time: 0.001 0.001 96.6 81: (ns/day) (hour/ns) -81: Performance: 1558.460 0.015 +81: Performance: 1538.994 0.016 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -296729,7 +297110,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296740,6 +297120,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -296757,9 +297138,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.2 +81: Time: 0.001 0.001 96.9 81: (ns/day) (hour/ns) -81: Performance: 1492.754 0.016 +81: Performance: 1412.009 0.017 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: @@ -296776,9 +297157,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296787,6 +297165,9 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: 81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -296804,9 +297185,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 96.0 +81: Time: 0.001 0.001 97.1 81: (ns/day) (hour/ns) -81: Performance: 1449.551 0.017 +81: Performance: 1452.285 0.017 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: @@ -296825,8 +297206,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -296836,6 +297215,8 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296851,18 +297232,18 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 97.5 +81: Time: 0.001 0.001 97.1 81: (ns/day) (hour/ns) -81: Performance: 1332.308 0.018 +81: Performance: 1439.727 0.017 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (27 ms) -81: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (671 ms total) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (28 ms) +81: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (670 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 25 tests from 1 test suite ran. (678 ms total) +81: [==========] 25 tests from 1 test suite ran. (676 ms total) 81: [ PASSED ] 25 tests. -81/91 Test #81: MdrunCoordinationCouplingTests1Rank .......... Passed 0.85 sec +81/91 Test #81: MdrunCoordinationCouplingTests1Rank .......... Passed 0.83 sec test 82 Start 82: MdrunCoordinationCouplingTests2Ranks @@ -296920,24 +297301,19 @@ 82: 82: Dynamic load balancing report: 82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 15.7%. -82: The balanceable part of the MD step is 34%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 5.3%. +82: Average load imbalance: 4.4%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.3%. 82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: -82: NOTE: 5.3 % of the available CPU time was lost due to load imbalance -82: in the domain decomposition. -82: You can consider manually changing the decomposition (option -dd); -82: e.g. by using fewer domains along the box dimension in which there is -82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 41 % of the run time was spent communicating energies, +82: NOTE: 38 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.005 0.003 196.6 +82: Time: 0.005 0.003 196.1 82: (ns/day) (hour/ns) -82: Performance: 544.679 0.044 +82: Performance: 535.797 0.045 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296958,8 +297334,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -296969,6 +297343,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -296985,24 +297361,24 @@ 82: 82: Dynamic load balancing report: 82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 8.5%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 4.1%. +82: Average load imbalance: 6.2%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 3.1%. 82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: -82: NOTE: 29 % of the run time was spent communicating energies, +82: NOTE: 28 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 192.2 +82: Time: 0.002 0.001 191.4 82: (ns/day) (hour/ns) -82: Performance: 1396.010 0.017 +82: Performance: 1277.469 0.019 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -82: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -297022,16 +297398,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 4. @@ -297041,6 +297407,16 @@ 82: 82: 82: There were 4 NOTEs +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -297057,24 +297433,24 @@ 82: 82: Dynamic load balancing report: 82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 16.4%. -82: The balanceable part of the MD step is 21%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.4%. +82: Average load imbalance: 10.2%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 4.5%. 82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 27 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 193.3 +82: Time: 0.002 0.001 189.7 82: (ns/day) (hour/ns) -82: Performance: 1207.723 0.020 +82: Performance: 1566.983 0.015 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -297088,6 +297464,12 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -297098,12 +297480,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (5). @@ -297129,25 +297505,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 15.3%. -82: The balanceable part of the MD step is 38%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 5.8%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 7.9%. +82: The balanceable part of the MD step is 21%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.6%. 82: -82: NOTE: 5.8 % of the available CPU time was lost due to load imbalance -82: in the domain decomposition. -82: You can consider manually changing the decomposition (option -dd); -82: e.g. by using fewer domains along the box dimension in which there is -82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 29 % of the run time was spent communicating energies, +82: NOTE: 35 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.6 +82: Time: 0.002 0.001 191.8 82: (ns/day) (hour/ns) -82: Performance: 1567.581 0.015 +82: Performance: 1166.890 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file @@ -297181,6 +297551,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -297190,8 +297562,6 @@ 82: 82: 82: There were 4 NOTEs -82: -82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -297208,27 +297578,22 @@ 82: 82: Dynamic load balancing report: 82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 14.0%. -82: The balanceable part of the MD step is 38%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 5.3%. +82: Average load imbalance: 9.5%. +82: The balanceable part of the MD step is 37%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 3.5%. 82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: -82: NOTE: 5.3 % of the available CPU time was lost due to load imbalance -82: in the domain decomposition. -82: You can consider manually changing the decomposition (option -dd); -82: e.g. by using fewer domains along the box dimension in which there is -82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 28 % of the run time was spent communicating energies, +82: NOTE: 29 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.3 +82: Time: 0.002 0.001 189.5 82: (ns/day) (hour/ns) -82: Performance: 1691.541 0.014 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +82: Performance: 1688.065 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -297251,16 +297616,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -297270,6 +297625,16 @@ 82: 82: 82: There were 4 NOTEs +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -297286,28 +297651,24 @@ 82: 82: Dynamic load balancing report: 82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 11.9%. -82: The balanceable part of the MD step is 35%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 4.1%. +82: Average load imbalance: 9.8%. +82: The balanceable part of the MD step is 38%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 3.7%. 82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: -82: NOTE: 11 % of the run time was spent in domain decomposition, -82: 3 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: -82: NOTE: 40 % of the run time was spent communicating energies, +82: NOTE: 33 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 192.4 +82: Time: 0.002 0.001 193.0 82: (ns/day) (hour/ns) -82: Performance: 1309.233 0.018 +82: Performance: 1376.054 0.017 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (34 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (41 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -297328,13 +297689,17 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297344,10 +297709,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -297364,18 +297725,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.3%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.7%. +82: Average load imbalance: 2.5%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.3%. 82: 82: -82: NOTE: 27 % of the run time was spent communicating energies, +82: NOTE: 30 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 192.3 +82: Time: 0.002 0.001 192.6 82: (ns/day) (hour/ns) -82: Performance: 1356.212 0.018 +82: Performance: 1217.629 0.020 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297395,16 +297756,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -297415,6 +297766,16 @@ 82: There were 3 NOTEs 82: 82: There was 1 WARNING +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -297431,9 +297792,9 @@ 82: 82: Dynamic load balancing report: 82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 4.7%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.3%. +82: Average load imbalance: 5.0%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.5%. 82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: @@ -297443,12 +297804,12 @@ 82: Core t (s) Wall t (s) (%) 82: Time: 0.002 0.001 191.3 82: (ns/day) (hour/ns) -82: Performance: 1497.471 0.016 +82: Performance: 1578.223 0.015 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -297475,6 +297836,8 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -297485,8 +297848,6 @@ 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: -82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -297503,24 +297864,24 @@ 82: 82: Dynamic load balancing report: 82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 7.3%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.3%. +82: Average load imbalance: 6.6%. +82: The balanceable part of the MD step is 40%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.6%. 82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: -82: NOTE: 30 % of the run time was spent communicating energies, +82: NOTE: 36 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.1 +82: Time: 0.002 0.001 191.8 82: (ns/day) (hour/ns) -82: Performance: 1558.855 0.015 +82: Performance: 1336.354 0.018 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -297540,16 +297901,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: -82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -297560,6 +297911,16 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -297576,19 +297937,19 @@ 82: 82: Dynamic load balancing report: 82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 6.2%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Average load imbalance: 6.0%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 2.7%. 82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: -82: NOTE: 33 % of the run time was spent communicating energies, +82: NOTE: 34 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.8 +82: Time: 0.002 0.001 186.2 82: (ns/day) (hour/ns) -82: Performance: 1569.378 0.015 +82: Performance: 1643.921 0.015 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file @@ -297613,16 +297974,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: -82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -297631,8 +297982,18 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -297649,9 +298010,9 @@ 82: 82: Dynamic load balancing report: 82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 5.9%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.6%. +82: Average load imbalance: 5.1%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.3%. 82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: @@ -297659,9 +298020,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.5 +82: Time: 0.002 0.001 190.0 82: (ns/day) (hour/ns) -82: Performance: 1615.682 0.015 +82: Performance: 1671.349 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file @@ -297686,6 +298047,12 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -297696,12 +298063,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: There were 3 NOTEs 82: @@ -297721,19 +298082,20 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.2%. +82: DLB was turned on during the run due to measured imbalance. +82: Average load imbalance: 4.6%. 82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.9%. +82: Part of the total run time spent waiting due to load imbalance: 2.1%. +82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: -82: NOTE: 34 % of the run time was spent communicating energies, +82: NOTE: 35 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.002 0.001 190.2 82: (ns/day) (hour/ns) -82: Performance: 1666.827 0.014 +82: Performance: 1656.964 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -297760,8 +298122,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297771,6 +298131,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -297786,20 +298148,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 6.4%. -82: The balanceable part of the MD step is 41%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.6%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 2.0%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: -82: NOTE: 24 % of the run time was spent communicating energies, +82: NOTE: 28 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 193.9 +82: Time: 0.002 0.001 191.6 82: (ns/day) (hour/ns) -82: Performance: 1041.256 0.023 +82: Performance: 1385.960 0.017 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297820,8 +298181,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297831,6 +298190,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -297847,23 +298208,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.9%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Average load imbalance: 2.8%. +82: The balanceable part of the MD step is 41%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: -82: NOTE: 30 % of the run time was spent communicating energies, +82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.9 +82: Time: 0.002 0.001 191.9 82: (ns/day) (hour/ns) -82: Performance: 1477.361 0.016 +82: Performance: 1340.863 0.018 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -297883,8 +298244,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297894,6 +298253,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -297910,23 +298271,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.1%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.9%. +82: Average load imbalance: 3.0%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.4%. 82: 82: -82: NOTE: 31 % of the run time was spent communicating energies, +82: NOTE: 32 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.8 +82: Time: 0.002 0.001 184.1 82: (ns/day) (hour/ns) -82: Performance: 1760.421 0.014 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +82: Performance: 1750.666 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -297946,8 +298307,6 @@ 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -297955,9 +298314,11 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs +82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -297974,18 +298335,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.6%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.7%. +82: Average load imbalance: 3.4%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.5%. 82: 82: -82: NOTE: 44 % of the run time was spent communicating energies, +82: NOTE: 35 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.5 +82: Time: 0.002 0.001 189.3 82: (ns/day) (hour/ns) -82: Performance: 1381.299 0.017 +82: Performance: 1697.601 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file @@ -298004,6 +298365,14 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: +82: +82: There were 3 NOTEs 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -298012,16 +298381,8 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -298034,24 +298395,37 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.9%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.8%. +82: Average load imbalance: 3.0%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.3%. 82: 82: -82: NOTE: 35 % of the run time was spent communicating energies, +82: NOTE: 36 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.002 0.001 189.7 82: (ns/day) (hour/ns) -82: Performance: 1682.763 0.014 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +82: Performance: 1713.894 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: @@ -298065,9 +298439,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -298076,16 +298447,6 @@ 82: 82: 82: There were 3 NOTEs -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -298102,23 +298463,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.4%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.6%. +82: Average load imbalance: 3.1%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.4%. 82: 82: -82: NOTE: 35 % of the run time was spent communicating energies, +82: NOTE: 36 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.8 +82: Time: 0.002 0.001 189.5 82: (ns/day) (hour/ns) -82: Performance: 1635.628 0.015 +82: Performance: 1740.035 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (30 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (31 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -298133,6 +298494,12 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -298143,12 +298510,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -298167,18 +298528,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 53%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 2.0%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: 82: NOTE: 29 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.7 +82: Time: 0.002 0.001 191.6 82: (ns/day) (hour/ns) -82: Performance: 1336.065 0.018 +82: Performance: 1362.059 0.018 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298225,25 +298586,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 5.8%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 2.7%. 82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.0%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: Part of the total run time spent waiting due to load imbalance: 1.4%. 82: 82: -82: NOTE: 29 % of the run time was spent communicating energies, +82: NOTE: 30 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.1 +82: Time: 0.002 0.001 189.9 82: (ns/day) (hour/ns) -82: Performance: 1485.733 0.016 +82: Performance: 1613.566 0.015 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -298260,13 +298620,13 @@ 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: +82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -298290,23 +298650,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.0%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.9%. +82: Average load imbalance: 3.1%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.4%. 82: 82: -82: NOTE: 31 % of the run time was spent communicating energies, +82: NOTE: 32 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.6 +82: Time: 0.002 0.001 189.7 82: (ns/day) (hour/ns) -82: Performance: 1737.581 0.014 +82: Performance: 1822.122 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -298354,18 +298714,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.0%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.4%. +82: Average load imbalance: 2.1%. +82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: -82: NOTE: 35 % of the run time was spent communicating energies, +82: NOTE: 34 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.1 +82: Time: 0.002 0.001 190.0 82: (ns/day) (hour/ns) -82: Performance: 1673.620 0.014 +82: Performance: 1628.494 0.015 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file @@ -298391,8 +298751,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298402,6 +298760,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -298418,18 +298778,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.1%. +82: Average load imbalance: 3.2%. 82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.8%. +82: Part of the total run time spent waiting due to load imbalance: 1.4%. 82: 82: -82: NOTE: 34 % of the run time was spent communicating energies, +82: NOTE: 35 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 187.9 +82: Time: 0.002 0.001 189.4 82: (ns/day) (hour/ns) -82: Performance: 1618.866 0.015 +82: Performance: 1725.173 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file @@ -298456,8 +298816,6 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -298465,6 +298823,8 @@ 82: determining the Verlet buffer size 82: 82: +82: This run will generate roughly 0 Mb of data +82: 82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -298482,23 +298842,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.6%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Average load imbalance: 4.0%. +82: The balanceable part of the MD step is 25%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: -82: NOTE: 34 % of the run time was spent communicating energies, +82: NOTE: 39 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.5 +82: Time: 0.002 0.001 192.4 82: (ns/day) (hour/ns) -82: Performance: 1574.794 0.015 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Performance: 1207.723 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (30 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (31 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -298513,9 +298873,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -298524,6 +298881,9 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: 82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -298544,9 +298904,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.8 +82: Time: 0.002 0.001 191.5 82: (ns/day) (hour/ns) -82: Performance: 1501.485 0.016 +82: Performance: 1520.196 0.016 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298560,12 +298920,12 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -298591,14 +298951,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.1 +82: Time: 0.002 0.001 189.9 82: (ns/day) (hour/ns) -82: Performance: 1761.428 0.014 +82: Performance: 1781.548 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -298611,6 +298971,12 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -298623,12 +298989,6 @@ 82: 82: There were 3 NOTEs 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data @@ -298646,18 +299006,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 33 % of the run time was spent communicating energies, +82: NOTE: 31 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 189.6 +82: Time: 0.001 0.001 189.5 82: (ns/day) (hour/ns) -82: Performance: 1920.385 0.012 +82: Performance: 1976.450 0.012 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -298671,6 +299031,16 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -298682,16 +299052,6 @@ 82: 82: 82: There were 3 NOTEs -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -298710,13 +299070,13 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 189.2 +82: Time: 0.001 0.001 188.6 82: (ns/day) (hour/ns) -82: Performance: 1879.662 0.013 +82: Performance: 1975.182 0.012 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298731,9 +299091,17 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: COM removal frequency is set to (5). @@ -298744,14 +299112,6 @@ 82: 82: 82: There were 3 NOTEs -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -298770,12 +299130,12 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.8 +82: Time: 0.001 0.001 188.7 82: (ns/day) (hour/ns) -82: Performance: 1902.299 0.013 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Performance: 1951.099 0.012 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -298793,6 +299153,7 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: @@ -298801,7 +299162,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: COM removal frequency is set to (5). @@ -298830,14 +299190,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.8 +82: Time: 0.001 0.001 189.2 82: (ns/day) (hour/ns) -82: Performance: 1898.196 0.013 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Performance: 1961.036 0.012 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (29 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (30 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -298860,6 +299220,10 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298869,10 +299233,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -298893,7 +299253,7 @@ 82: Core t (s) Wall t (s) (%) 82: Time: 0.002 0.001 190.9 82: (ns/day) (hour/ns) -82: Performance: 1415.415 0.017 +82: Performance: 1557.869 0.015 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298946,14 +299306,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.9 +82: Time: 0.002 0.001 190.1 82: (ns/day) (hour/ns) -82: Performance: 1689.686 0.014 +82: Performance: 1711.514 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299005,14 +299365,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.9 +82: Time: 0.001 0.001 188.5 82: (ns/day) (hour/ns) -82: Performance: 1897.027 0.013 +82: Performance: 1951.099 0.012 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299029,14 +299389,14 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -299061,16 +299421,16 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 37 % of the run time was spent communicating energies, +82: NOTE: 39 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.4 +82: Time: 0.002 0.001 190.6 82: (ns/day) (hour/ns) -82: Performance: 1761.176 0.014 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: Performance: 1559.249 0.015 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -299121,13 +299481,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 32 % of the run time was spent communicating energies, +82: NOTE: 37 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.9 +82: Time: 0.001 0.001 188.7 82: (ns/day) (hour/ns) -82: Performance: 1479.845 0.016 +82: Performance: 1899.659 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file @@ -299154,6 +299514,10 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299162,10 +299526,6 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING -82: 82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -299185,9 +299545,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.3 +82: Time: 0.001 0.001 188.4 82: (ns/day) (hour/ns) -82: Performance: 1789.830 0.013 +82: Performance: 1887.437 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file @@ -299234,13 +299594,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 30 % of the run time was spent communicating energies, +82: NOTE: 31 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.0 +82: Time: 0.002 0.001 191.6 82: (ns/day) (hour/ns) -82: Performance: 1429.372 0.017 +82: Performance: 1426.559 0.017 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299285,14 +299645,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.9 +82: Time: 0.002 0.001 189.7 82: (ns/day) (hour/ns) -82: Performance: 1684.603 0.014 +82: Performance: 1722.279 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299305,9 +299665,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -299318,6 +299675,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -299336,14 +299696,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.7 +82: Time: 0.001 0.001 188.9 82: (ns/day) (hour/ns) -82: Performance: 1811.673 0.013 +82: Performance: 1898.781 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299359,6 +299719,8 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: There were 2 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299368,8 +299730,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -299388,12 +299748,12 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.4 +82: Time: 0.002 0.001 188.9 82: (ns/day) (hour/ns) -82: Performance: 1727.592 0.014 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +82: Performance: 1809.279 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -299436,13 +299796,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 36 % of the run time was spent communicating energies, +82: NOTE: 37 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.8 +82: Time: 0.001 0.001 188.8 82: (ns/day) (hour/ns) -82: Performance: 1789.050 0.013 +82: Performance: 1893.237 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file @@ -299492,14 +299852,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.3 +82: Time: 0.001 0.001 188.7 82: (ns/day) (hour/ns) -82: Performance: 1756.156 0.014 +82: Performance: 1883.974 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (30 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (31 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -299516,8 +299876,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 2 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299527,6 +299885,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -299545,9 +299905,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.8 +82: Time: 0.002 0.001 190.5 82: (ns/day) (hour/ns) -82: Performance: 1462.282 0.016 +82: Performance: 1573.386 0.015 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299561,19 +299921,19 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 2 NOTEs +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -299588,18 +299948,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 32 % of the run time was spent communicating energies, +82: NOTE: 28 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.2 +82: Time: 0.002 0.001 190.5 82: (ns/day) (hour/ns) -82: Performance: 1688.296 0.014 +82: Performance: 1529.632 0.016 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299643,14 +300003,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 189.3 +82: Time: 0.001 0.001 188.2 82: (ns/day) (hour/ns) -82: Performance: 1895.567 0.013 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +82: Performance: 2017.552 0.012 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299664,6 +300024,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -299672,11 +300033,10 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -299695,9 +300055,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.1 +82: Time: 0.001 0.001 188.9 82: (ns/day) (hour/ns) -82: Performance: 1700.647 0.014 +82: Performance: 1887.437 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file @@ -299713,7 +300073,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' @@ -299727,6 +300086,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -299743,30 +300103,17 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 37 % of the run time was spent communicating energies, +82: NOTE: 41 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.9 +82: Time: 0.002 0.001 189.3 82: (ns/day) (hour/ns) -82: Performance: 1761.176 0.014 +82: Performance: 1737.826 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299778,9 +300125,22 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -299799,14 +300159,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.3 +82: Time: 0.001 0.001 188.7 82: (ns/day) (hour/ns) -82: Performance: 1743.235 0.014 +82: Performance: 1888.305 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (34 ms) +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (31 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -299823,23 +300183,10 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 3 NOTEs -82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -82: -82: Using 2 MPI processes -82: -82: Non-default thread affinity set, disabling internal thread affinity -82: -82: Using 1 OpenMP thread per MPI process -82: -82: starting mdrun 'Argon' -82: 16 steps, 0.0 ps. 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -299851,28 +300198,28 @@ 82: 82: This run will generate roughly 0 Mb of data 82: -82: Writing final coordinates. -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' +82: There were 3 NOTEs +82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: Using 2 MPI processes 82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: Non-default thread affinity set, disabling internal thread affinity 82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: Using 1 OpenMP thread per MPI process 82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: starting mdrun 'Argon' +82: 16 steps, 0.0 ps. 82: -82: This run will generate roughly 0 Mb of data +82: Writing final coordinates. 82: -82: NOTE: 31 % of the run time was spent communicating energies, +82: NOTE: 30 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.5 +82: Time: 0.002 0.001 191.3 82: (ns/day) (hour/ns) -82: Performance: 1464.019 0.016 +82: Performance: 1548.861 0.015 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299888,8 +300235,21 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -299902,21 +300262,24 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: +82: Writing final coordinates. 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -82: Writing final coordinates. -82: -82: NOTE: 33 % of the run time was spent communicating energies, +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 +82: NOTE: 32 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.1 +82: Time: 0.002 0.001 189.9 82: (ns/day) (hour/ns) -82: Performance: 1679.780 0.014 +82: Performance: 1855.042 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299931,8 +300294,18 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -299942,19 +300315,6 @@ 82: 82: 82: There were 4 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -299969,18 +300329,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 33 % of the run time was spent communicating energies, +82: NOTE: 28 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.6 +82: Time: 0.002 0.001 190.4 82: (ns/day) (hour/ns) -82: Performance: 2036.897 0.012 +82: Performance: 1688.528 0.014 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300001,16 +300361,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 4 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300020,8 +300370,16 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 4 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -300040,11 +300398,13 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.8 +82: Time: 0.001 0.001 188.7 82: (ns/day) (hour/ns) -82: Performance: 1951.717 0.012 +82: Performance: 1963.223 0.012 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300061,8 +300421,21 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -300083,32 +300456,19 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: 82: Writing final coordinates. 82: -82: NOTE: 37 % of the run time was spent communicating energies, +82: NOTE: 36 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 187.9 +82: Time: 0.001 0.001 188.5 82: (ns/day) (hour/ns) -82: Performance: 1797.139 0.013 +82: Performance: 2003.119 0.012 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -300126,8 +300486,21 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -300140,19 +300513,6 @@ 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Using 2 MPI processes 82: 82: Non-default thread affinity set, disabling internal thread affinity @@ -300168,16 +300528,15 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.9 +82: Time: 0.001 0.001 188.8 82: (ns/day) (hour/ns) -82: Performance: 1869.679 0.013 +82: Performance: 2002.468 0.012 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (30 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300199,6 +300558,7 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -300230,26 +300590,17 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 30 % of the run time was spent communicating energies, +82: NOTE: 10 % of the run time was spent in domain decomposition, +82: 2 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: +82: NOTE: 28 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.7 +82: Time: 0.002 0.001 191.7 82: (ns/day) (hour/ns) -82: Performance: 1494.021 0.016 -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data +82: Performance: 1404.124 0.017 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300271,6 +300622,19 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs @@ -300294,14 +300658,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.7 +82: Time: 0.002 0.001 190.1 82: (ns/day) (hour/ns) -82: Performance: 1696.900 0.014 +82: Performance: 1709.140 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300325,6 +300689,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -300335,7 +300700,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs 82: @@ -300353,19 +300717,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 +82: 82: NOTE: 34 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.6 +82: Time: 0.001 0.001 189.1 82: (ns/day) (hour/ns) -82: Performance: 1893.819 0.013 +82: Performance: 2003.445 0.012 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300390,7 +300754,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -300401,6 +300764,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs 82: @@ -300419,17 +300783,20 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 37 % of the run time was spent communicating energies, +82: NOTE: 38 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.3 +82: Time: 0.002 0.001 189.2 82: (ns/day) (hour/ns) -82: Performance: 1816.481 0.013 +82: Performance: 1780.776 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300452,14 +300819,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -300468,8 +300827,13 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -300484,17 +300848,17 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 37 % of the run time was spent communicating energies, +82: NOTE: 38 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 188.6 +82: Time: 0.001 0.001 188.7 82: (ns/day) (hour/ns) -82: Performance: 1837.064 0.013 +82: Performance: 1881.385 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300520,6 +300884,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -300530,7 +300895,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs 82: @@ -300549,18 +300913,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 38 % of the run time was spent communicating energies, +82: NOTE: 37 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.3 +82: Time: 0.001 0.001 188.9 82: (ns/day) (hour/ns) -82: Performance: 1727.592 0.014 +82: Performance: 1868.262 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (30 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (31 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -300611,9 +300975,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.1 +82: Time: 0.002 0.001 191.0 82: (ns/day) (hour/ns) -82: Performance: 1480.912 0.016 +82: Performance: 1499.293 0.016 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300659,18 +301023,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 31 % of the run time was spent communicating energies, +82: NOTE: 32 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.4 +82: Time: 0.002 0.001 189.6 82: (ns/day) (hour/ns) -82: Performance: 1703.940 0.014 +82: Performance: 1739.298 0.014 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300690,8 +301054,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300701,6 +301063,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -300715,18 +301079,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 34 % of the run time was spent communicating energies, +82: NOTE: 35 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.9 +82: Time: 0.001 0.001 189.2 82: (ns/day) (hour/ns) -82: Performance: 1929.406 0.012 +82: Performance: 1884.262 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300745,6 +301109,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -300755,7 +301120,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -300772,13 +301136,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 38 % of the run time was spent communicating energies, +82: NOTE: 37 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.6 +82: Time: 0.001 0.001 188.3 82: (ns/day) (hour/ns) -82: Performance: 1670.896 0.014 +82: Performance: 1870.247 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file @@ -300799,7 +301163,6 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' @@ -300813,6 +301176,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -300829,17 +301193,30 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 37 % of the run time was spent communicating energies, +82: NOTE: 36 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.002 0.001 189.1 82: (ns/day) (hour/ns) -82: Performance: 1838.709 0.013 +82: Performance: 1815.677 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300856,19 +301233,6 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs @@ -300890,9 +301254,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.2 +82: Time: 0.001 0.001 188.9 82: (ns/day) (hour/ns) -82: Performance: 1777.949 0.013 +82: Performance: 1913.525 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -300925,11 +301289,11 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -300944,24 +301308,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 31 % of the run time was spent communicating energies, +82: NOTE: 30 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.9 +82: Time: 0.002 0.001 190.7 82: (ns/day) (hour/ns) -82: Performance: 1446.828 0.017 -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: Performance: 1521.886 0.016 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300977,8 +301330,19 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: 82: There were 3 NOTEs 82: 82: This run will generate roughly 0 Mb of data @@ -300996,18 +301360,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 31 % of the run time was spent communicating energies, +82: NOTE: 32 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.7 +82: Time: 0.002 0.001 190.2 82: (ns/day) (hour/ns) -82: Performance: 1553.352 0.015 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +82: Performance: 1738.807 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301034,10 +301398,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301056,14 +301420,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 188.7 +82: Time: 0.001 0.001 188.9 82: (ns/day) (hour/ns) -82: Performance: 1994.365 0.012 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +82: Performance: 1985.047 0.012 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301092,9 +301456,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301109,13 +301473,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 36 % of the run time was spent communicating energies, +82: NOTE: 37 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.2 +82: Time: 0.001 0.001 188.8 82: (ns/day) (hour/ns) -82: Performance: 1777.180 0.014 +82: Performance: 1858.680 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file @@ -301141,8 +301505,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301152,6 +301514,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301170,9 +301534,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.1 +82: Time: 0.001 0.001 188.7 82: (ns/day) (hour/ns) -82: Performance: 1797.402 0.013 +82: Performance: 1869.679 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file @@ -301196,7 +301560,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301207,6 +301570,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -301223,18 +301587,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 36 % of the run time was spent communicating energies, +82: NOTE: 37 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.7 +82: Time: 0.002 0.001 188.5 82: (ns/day) (hour/ns) -82: Performance: 1697.367 0.014 +82: Performance: 1830.786 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (30 ms) +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (31 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -301251,6 +301615,8 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: There were 2 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301260,8 +301626,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301276,13 +301640,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 31 % of the run time was spent communicating energies, +82: NOTE: 32 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 192.3 +82: Time: 0.002 0.001 192.2 82: (ns/day) (hour/ns) -82: Performance: 1533.440 0.016 +82: Performance: 1503.317 0.016 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301298,8 +301662,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 2 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301309,6 +301671,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301323,18 +301687,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 33 % of the run time was spent communicating energies, +82: NOTE: 32 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.002 0.001 191.3 82: (ns/day) (hour/ns) -82: Performance: 1683.452 0.014 +82: Performance: 1770.540 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301347,13 +301711,13 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: @@ -301386,14 +301750,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 189.8 +82: Time: 0.001 0.001 190.2 82: (ns/day) (hour/ns) -82: Performance: 2052.505 0.012 +82: Performance: 1990.177 0.012 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301407,16 +301771,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -301428,6 +301782,16 @@ 82: 82: 82: There were 3 NOTEs +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301446,9 +301810,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.7 +82: Time: 0.001 0.001 189.7 82: (ns/day) (hour/ns) -82: Performance: 1822.391 0.013 +82: Performance: 2001.167 0.012 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file @@ -301467,9 +301831,9 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: @@ -301501,7 +301865,6 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: 82: NOTE: 33 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options @@ -301509,7 +301872,8 @@ 82: Core t (s) Wall t (s) (%) 82: Time: 0.001 0.001 190.0 82: (ns/day) (hour/ns) -82: Performance: 1943.712 0.012 +82: Performance: 1953.573 0.012 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file @@ -301568,7 +301932,7 @@ 82: Core t (s) Wall t (s) (%) 82: Time: 0.001 0.001 189.9 82: (ns/day) (hour/ns) -82: Performance: 1933.949 0.012 +82: Performance: 2022.187 0.012 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file @@ -301594,9 +301958,9 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: @@ -301623,13 +301987,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 32 % of the run time was spent communicating energies, +82: NOTE: 31 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 192.0 +82: Time: 0.002 0.001 191.7 82: (ns/day) (hour/ns) -82: Performance: 1454.342 0.017 +82: Performance: 1495.653 0.016 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301651,10 +302015,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301664,6 +302024,10 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301678,18 +302042,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 31 % of the run time was spent communicating energies, +82: NOTE: 33 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.002 0.001 191.3 82: (ns/day) (hour/ns) -82: Performance: 1622.917 0.015 +82: Performance: 1716.043 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301708,20 +302072,20 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: 82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -301737,18 +302101,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 34 % of the run time was spent communicating energies, +82: NOTE: 35 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.1 +82: Time: 0.001 0.001 190.0 82: (ns/day) (hour/ns) -82: Performance: 1853.089 0.013 +82: Performance: 1869.963 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301770,10 +302134,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301783,6 +302143,10 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301797,13 +302161,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 37 % of the run time was spent communicating energies, +82: NOTE: 38 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.0 +82: Time: 0.002 0.001 190.2 82: (ns/day) (hour/ns) -82: Performance: 1731.720 0.014 +82: Performance: 1820.775 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file @@ -301828,20 +302192,20 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING -82: 82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -301857,13 +302221,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 39 % of the run time was spent communicating energies, +82: NOTE: 38 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.0 +82: Time: 0.002 0.001 190.3 82: (ns/day) (hour/ns) -82: Performance: 1698.303 0.014 +82: Performance: 1764.202 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file @@ -301888,7 +302252,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301899,6 +302262,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: @@ -301916,19 +302280,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 82: 82: NOTE: 38 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.3 +82: Time: 0.002 0.001 189.8 82: (ns/day) (hour/ns) -82: Performance: 1782.064 0.013 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +82: Performance: 1835.149 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (30 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (31 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -301945,8 +302309,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 2 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301956,6 +302318,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301970,13 +302334,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 31 % of the run time was spent communicating energies, +82: NOTE: 30 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.002 0.001 191.7 82: (ns/day) (hour/ns) -82: Performance: 1470.660 0.016 +82: Performance: 1474.355 0.016 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301992,17 +302356,17 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302017,18 +302381,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 33 % of the run time was spent communicating energies, +82: NOTE: 32 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.0 +82: Time: 0.002 0.001 190.9 82: (ns/day) (hour/ns) -82: Performance: 1639.764 0.015 +82: Performance: 1625.486 0.015 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302045,13 +302409,13 @@ 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -302072,14 +302436,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.4 +82: Time: 0.001 0.001 190.0 82: (ns/day) (hour/ns) -82: Performance: 1810.342 0.013 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Performance: 1921.583 0.012 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302093,9 +302457,9 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: @@ -302120,13 +302484,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 37 % of the run time was spent communicating energies, +82: NOTE: 38 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.1 +82: Time: 0.002 0.001 189.6 82: (ns/day) (hour/ns) -82: Performance: 1819.700 0.013 +82: Performance: 1806.361 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file @@ -302145,7 +302509,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302155,9 +302518,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302172,17 +302536,17 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 37 % of the run time was spent communicating energies, +82: NOTE: 38 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.4 +82: Time: 0.002 0.001 189.6 82: (ns/day) (hour/ns) -82: Performance: 1794.522 0.013 +82: Performance: 1742.742 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302199,6 +302563,8 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: There were 2 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -302208,8 +302574,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302228,14 +302592,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.8 +82: Time: 0.002 0.001 190.1 82: (ns/day) (hour/ns) -82: Performance: 1758.160 0.014 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Performance: 1801.870 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (30 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (32 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -302277,13 +302641,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 30 % of the run time was spent communicating energies, +82: NOTE: 31 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 192.1 +82: Time: 0.002 0.001 191.8 82: (ns/day) (hour/ns) -82: Performance: 1440.569 0.017 +82: Performance: 1482.516 0.016 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302324,18 +302688,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 32 % of the run time was spent communicating energies, +82: NOTE: 31 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 191.3 +82: Time: 0.002 0.001 190.6 82: (ns/day) (hour/ns) -82: Performance: 1661.881 0.014 +82: Performance: 1629.356 0.015 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302350,6 +302714,8 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: There were 2 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -302359,8 +302725,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302379,14 +302743,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.5 +82: Time: 0.001 0.001 189.8 82: (ns/day) (hour/ns) -82: Performance: 1859.521 0.013 +82: Performance: 1956.055 0.012 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 odicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302400,13 +302764,13 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: @@ -302431,9 +302795,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.6 +82: Time: 0.002 0.001 190.3 82: (ns/day) (hour/ns) -82: Performance: 1637.150 0.015 +82: Performance: 1832.419 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file @@ -302452,7 +302816,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302460,6 +302823,7 @@ 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data @@ -302479,16 +302843,16 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 37 % of the run time was spent communicating energies, +82: NOTE: 38 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 190.3 +82: Time: 0.002 0.001 190.1 82: (ns/day) (hour/ns) -82: Performance: 1773.088 0.014 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +82: Performance: 1754.655 0.014 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -302531,18 +302895,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 37 % of the run time was spent communicating energies, +82: NOTE: 38 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 189.6 +82: Time: 0.001 0.001 189.7 82: (ns/day) (hour/ns) -82: Performance: 1703.704 0.014 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +82: Performance: 1872.806 0.013 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (30 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (31 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -302557,6 +302921,12 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -302565,16 +302935,10 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size 82: +82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: -82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -302591,18 +302955,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.1%. -82: The balanceable part of the MD step is 62%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: Average load imbalance: 0.9%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 25 % of the run time was spent communicating energies, +82: NOTE: 34 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 187.0 +82: Time: 0.003 0.002 189.7 82: (ns/day) (hour/ns) -82: Performance: 966.065 0.025 +82: Performance: 855.757 0.028 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302613,15 +302977,15 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -302650,23 +303014,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 59%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 2.2%. +82: The balanceable part of the MD step is 61%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.3%. 82: 82: 82: NOTE: 28 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 187.5 +82: Time: 0.002 0.001 188.1 82: (ns/day) (hour/ns) -82: Performance: 1084.612 0.022 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +82: Performance: 1120.515 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302679,6 +303043,12 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -302689,12 +303059,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: COM removal frequency is set to (5). @@ -302720,25 +303084,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 5.4%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.6%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 2.9%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.4%. 82: 82: 82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 186.0 +82: Time: 0.002 0.001 185.7 82: (ns/day) (hour/ns) -82: Performance: 1253.172 0.019 +82: Performance: 1325.857 0.018 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +82: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302752,16 +303115,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -302778,6 +303131,16 @@ 82: 82: 82: There were 4 NOTEs +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -302793,20 +303156,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 4.3%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.1%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 3.1%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.4%. 82: 82: -82: NOTE: 25 % of the run time was spent communicating energies, +82: NOTE: 21 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 185.3 +82: Time: 0.002 0.001 186.7 82: (ns/day) (hour/ns) -82: Performance: 1235.702 0.019 +82: Performance: 1149.150 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file @@ -302832,16 +303194,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -302851,6 +303203,16 @@ 82: 82: 82: There were 4 NOTEs +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -302867,22 +303229,22 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.5%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 4.1%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.8%. 82: 82: -82: NOTE: 24 % of the run time was spent communicating energies, +82: NOTE: 25 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 185.7 +82: Time: 0.002 0.001 185.6 82: (ns/day) (hour/ns) -82: Performance: 1214.748 0.020 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +82: Performance: 1273.245 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302939,23 +303301,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 2.7%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.3%. 82: 82: -82: NOTE: 25 % of the run time was spent communicating energies, +82: NOTE: 24 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 184.8 +82: Time: 0.002 0.001 184.7 82: (ns/day) (hour/ns) -82: Performance: 1214.748 0.020 +82: Performance: 1303.691 0.018 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (31 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (32 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -302976,16 +303338,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -302996,6 +303348,16 @@ 82: There were 3 NOTEs 82: 82: There was 1 WARNING +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -303012,18 +303374,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.9%. +82: Average load imbalance: 0.8%. 82: The balanceable part of the MD step is 60%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: -82: NOTE: 25 % of the run time was spent communicating energies, +82: NOTE: 24 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 188.7 +82: Time: 0.003 0.002 188.0 82: (ns/day) (hour/ns) -82: Performance: 936.972 0.026 +82: Performance: 961.691 0.025 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303040,9 +303405,16 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: -82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -303053,16 +303425,6 @@ 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -303079,23 +303441,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.8%. -82: The balanceable part of the MD step is 59%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: Average load imbalance: 2.0%. +82: The balanceable part of the MD step is 60%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.2%. 82: 82: -82: NOTE: 26 % of the run time was spent communicating energies, +82: NOTE: 27 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 188.0 +82: Time: 0.003 0.001 187.9 82: (ns/day) (hour/ns) -82: Performance: 1044.434 0.023 +82: Performance: 1057.794 0.023 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303114,19 +303476,9 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -303134,6 +303486,16 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -303150,23 +303512,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.6%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 2.1%. +82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.2%. 82: 82: -82: NOTE: 28 % of the run time was spent communicating energies, +82: NOTE: 29 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 186.8 +82: Time: 0.002 0.001 186.4 82: (ns/day) (hour/ns) -82: Performance: 1174.453 0.020 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +82: Performance: 1175.574 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +82: odicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303186,6 +303548,12 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -303196,12 +303564,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: There were 3 NOTEs 82: @@ -303222,21 +303584,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.8%. -82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Average load imbalance: 1.9%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: -82: NOTE: 29 % of the run time was spent communicating energies, +82: NOTE: 28 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 186.4 +82: Time: 0.002 0.001 184.8 82: (ns/day) (hour/ns) -82: Performance: 1065.662 0.023 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +82: Performance: 1115.040 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -303258,6 +303620,12 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -303268,12 +303636,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: There were 3 NOTEs 82: @@ -303294,21 +303656,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.1%. -82: The balanceable part of the MD step is 54%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 3.3%. +82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.8%. 82: 82: -82: NOTE: 28 % of the run time was spent communicating energies, +82: NOTE: 29 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 186.2 +82: Time: 0.002 0.001 186.4 82: (ns/day) (hour/ns) -82: Performance: 1131.630 0.021 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +82: Performance: 1096.191 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -303330,6 +303692,8 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -303337,8 +303701,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -303366,23 +303728,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.4%. -82: The balanceable part of the MD step is 54%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: Average load imbalance: 2.5%. +82: The balanceable part of the MD step is 53%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.3%. 82: 82: -82: NOTE: 28 % of the run time was spent communicating energies, +82: NOTE: 24 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 186.3 +82: Time: 0.003 0.002 188.3 82: (ns/day) (hour/ns) -82: Performance: 1125.942 0.021 +82: Performance: 974.469 0.025 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (32 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (33 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -303404,8 +303766,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303415,6 +303775,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -303431,18 +303793,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.1%. -82: The balanceable part of the MD step is 63%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: Average load imbalance: 1.3%. +82: The balanceable part of the MD step is 59%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: 82: NOTE: 24 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 188.2 +82: Time: 0.003 0.001 188.3 82: (ns/day) (hour/ns) -82: Performance: 892.258 0.027 +82: Performance: 983.492 0.024 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303490,23 +303852,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.1%. -82: The balanceable part of the MD step is 60%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 1.4%. +82: The balanceable part of the MD step is 57%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 27 % of the run time was spent communicating energies, +82: NOTE: 26 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 187.4 +82: Time: 0.003 0.001 187.8 82: (ns/day) (hour/ns) -82: Performance: 1098.243 0.022 +82: Performance: 1052.373 0.023 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303519,6 +303881,14 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: +82: +82: There were 3 NOTEs 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -303529,14 +303899,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: -82: -82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -303553,35 +303915,33 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.1%. +82: Average load imbalance: 3.1%. 82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Part of the total run time spent waiting due to load imbalance: 1.8%. 82: 82: -82: NOTE: 29 % of the run time was spent communicating energies, +82: NOTE: 30 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 187.4 +82: Time: 0.002 0.001 186.8 82: (ns/day) (hour/ns) -82: Performance: 1110.817 0.022 +82: Performance: 1104.841 0.022 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. 82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: This run will generate roughly 0 Mb of data 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' @@ -303595,17 +303955,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -82: setting nstcomm equal to nstcalcenergy for less overhead -82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -303630,20 +303979,22 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.8%. -82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Average load imbalance: 1.9%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: -82: NOTE: 29 % of the run time was spent communicating energies, +82: NOTE: 28 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 188.3 +82: Time: 0.002 0.001 177.4 82: (ns/day) (hour/ns) -82: Performance: 1039.324 0.023 +82: Performance: 1099.027 0.022 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303655,6 +304006,9 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -303662,9 +304016,17 @@ 82: determining the Verlet buffer size 82: 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: There were 3 NOTEs -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -303681,21 +304043,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.6%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 2.3%. +82: The balanceable part of the MD step is 53%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.2%. 82: 82: -82: NOTE: 27 % of the run time was spent communicating energies, +82: NOTE: 28 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 186.0 +82: Time: 0.002 0.001 186.4 82: (ns/day) (hour/ns) -82: Performance: 1098.831 0.022 -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +82: Performance: 1125.017 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -303713,6 +304075,13 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: +82: +82: There were 3 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303722,15 +304091,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: -82: -82: There were 3 NOTEs -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -303747,35 +304107,24 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.4%. -82: The balanceable part of the MD step is 54%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: Average load imbalance: 2.6%. +82: The balanceable part of the MD step is 53%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.4%. 82: 82: 82: NOTE: 28 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 185.6 +82: Time: 0.002 0.001 186.9 82: (ns/day) (hour/ns) -82: Performance: 1121.433 0.021 +82: Performance: 1116.960 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (32 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (33 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303786,9 +304135,22 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303803,13 +304165,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 11 % of the run time was spent communicating energies, +82: NOTE: 15 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 186.2 +82: Time: 0.003 0.002 187.5 82: (ns/day) (hour/ns) -82: Performance: 1031.493 0.023 +82: Performance: 938.614 0.026 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303836,9 +304198,7 @@ 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -303856,12 +304216,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 185.9 +82: Time: 0.002 0.001 185.1 82: (ns/day) (hour/ns) -82: Performance: 1151.405 0.021 +82: Performance: 1161.062 0.021 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303871,8 +304233,21 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -303893,34 +304268,21 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: -82: NOTE: 11 % of the run time was spent communicating energies, +82: NOTE: 9 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 184.2 +82: Time: 0.002 0.001 183.6 82: (ns/day) (hour/ns) -82: Performance: 1254.831 0.019 +82: Performance: 1338.677 0.018 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303934,7 +304296,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303943,8 +304304,7 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: COM removal frequency is set to (5). @@ -303955,6 +304315,8 @@ 82: 82: 82: There were 3 NOTEs +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303973,13 +304335,13 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 182.6 +82: Time: 0.002 0.001 183.3 82: (ns/day) (hour/ns) -82: Performance: 1243.811 0.019 +82: Performance: 1294.378 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303996,16 +304358,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -304015,6 +304367,16 @@ 82: 82: 82: There were 3 NOTEs +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304029,17 +304391,17 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 9 % of the run time was spent communicating energies, +82: NOTE: 8 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 184.4 +82: Time: 0.002 0.001 184.3 82: (ns/day) (hour/ns) -82: Performance: 1278.662 0.019 +82: Performance: 1241.304 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304093,14 +304455,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 185.3 +82: Time: 0.002 0.001 185.0 82: (ns/day) (hour/ns) -82: Performance: 1106.925 0.022 +82: Performance: 1271.536 0.019 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (32 ms) +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (33 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -304121,9 +304483,13 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: @@ -304132,10 +304498,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304150,13 +304512,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 12 % of the run time was spent communicating energies, +82: NOTE: 11 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 187.1 +82: Time: 0.003 0.001 186.7 82: (ns/day) (hour/ns) -82: Performance: 999.285 0.024 +82: Performance: 1030.113 0.023 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304173,14 +304535,14 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304205,18 +304567,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 11 % of the run time was spent communicating energies, +82: NOTE: 12 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 185.0 +82: Time: 0.002 0.001 186.1 82: (ns/day) (hour/ns) -82: Performance: 1091.626 0.022 +82: Performance: 1155.400 0.021 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304235,6 +304597,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304245,7 +304608,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: @@ -304268,16 +304630,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 185.1 +82: Time: 0.002 0.001 185.0 82: (ns/day) (hour/ns) -82: Performance: 1243.559 0.019 +82: Performance: 1266.960 0.019 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304294,7 +304654,20 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: There were 2 NOTEs 82: @@ -304317,27 +304690,34 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 186.3 +82: Time: 0.002 0.001 184.7 82: (ns/day) (hour/ns) -82: Performance: 1211.285 0.020 +82: Performance: 1130.592 0.021 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Generated 1 of the 1 non-bonded parameter combinations +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: -82: Excluding 1 bonded neighbours molecule type 'Argon' +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: +82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: +82: The Berendsen barostat does not generate any strictly correct ensemble, +82: and should not be used for new production simulations (in our opinion). +82: We recommend using the C-rescale barostat instead. 82: -82: This run will generate roughly 0 Mb of data 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304349,24 +304729,6 @@ 82: 82: This run will generate roughly 0 Mb of data 82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: -82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -82: setting nstcomm equal to nstcalcenergy for less overhead -82: -82: -82: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: -82: The Berendsen barostat does not generate any strictly correct ensemble, -82: and should not be used for new production simulations (in our opinion). -82: We recommend using the C-rescale barostat instead. -82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING @@ -304381,8 +304743,6 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: 82: Writing final coordinates. 82: @@ -304390,11 +304750,13 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 186.5 +82: Time: 0.002 0.001 184.9 82: (ns/day) (hour/ns) -82: Performance: 1102.370 0.022 +82: Performance: 1154.967 0.021 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304448,12 +304810,12 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 184.6 +82: Time: 0.002 0.001 185.0 82: (ns/day) (hour/ns) -82: Performance: 1203.711 0.020 +82: Performance: 1163.364 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: odicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (33 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 @@ -304497,13 +304859,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 10 % of the run time was spent communicating energies, +82: NOTE: 11 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 187.5 +82: Time: 0.003 0.001 177.5 82: (ns/day) (hour/ns) -82: Performance: 901.660 0.027 +82: Performance: 1007.786 0.024 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304517,6 +304879,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304526,10 +304889,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: 82: There were 2 NOTEs +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304544,18 +304906,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 12 % of the run time was spent communicating energies, +82: NOTE: 11 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 186.6 +82: Time: 0.002 0.001 185.9 82: (ns/day) (hour/ns) -82: Performance: 1155.617 0.021 +82: Performance: 1165.896 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304568,10 +304930,12 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -304579,8 +304943,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304599,14 +304961,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 186.3 +82: Time: 0.002 0.001 185.2 82: (ns/day) (hour/ns) -82: Performance: 1240.055 0.019 +82: Performance: 1214.508 0.020 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: odicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304617,10 +304979,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304647,17 +305009,17 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 10 % of the run time was spent communicating energies, +82: NOTE: 20 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 185.9 +82: Time: 0.003 0.001 186.4 82: (ns/day) (hour/ns) -82: Performance: 1110.217 0.022 +82: Performance: 1060.891 0.023 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304672,8 +305034,10 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304683,8 +305047,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304703,26 +305065,13 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 184.2 +82: Time: 0.002 0.001 185.0 82: (ns/day) (hour/ns) -82: Performance: 1158.224 0.021 +82: Performance: 1162.486 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304734,9 +305083,22 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304755,14 +305117,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 185.2 +82: Time: 0.002 0.001 185.1 82: (ns/day) (hour/ns) -82: Performance: 1171.216 0.020 +82: Performance: 1152.374 0.021 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (33 ms) +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (34 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -304774,12 +305136,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304790,6 +305150,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304808,12 +305170,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 186.9 +82: Time: 0.003 0.002 187.7 82: (ns/day) (hour/ns) -82: Performance: 905.237 0.027 -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Performance: 925.918 0.026 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304824,7 +305183,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304833,6 +305194,7 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: This run will generate roughly 0 Mb of data 82: @@ -304855,14 +305217,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 187.2 +82: Time: 0.003 0.001 185.5 82: (ns/day) (hour/ns) -82: Performance: 986.642 0.024 +82: Performance: 1000.665 0.024 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 odicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304872,6 +305234,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -304883,9 +305248,6 @@ 82: 82: 82: There were 3 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304907,21 +305269,21 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: 82: Writing final coordinates. 82: -82: NOTE: 11 % of the run time was spent communicating energies, +82: NOTE: 10 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.001 186.7 +82: Time: 0.002 0.001 185.6 82: (ns/day) (hour/ns) -82: Performance: 1101.286 0.022 +82: Performance: 1095.509 0.022 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304932,20 +305294,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 3 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304953,9 +305305,19 @@ 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: 82: -82: This run will generate roughly 0 Mb of data +82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304967,8 +305329,6 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: 82: Writing final coordinates. 82: @@ -304976,9 +305336,11 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 186.8 +82: Time: 0.003 0.001 186.2 82: (ns/day) (hour/ns) -82: Performance: 1071.314 0.022 +82: Performance: 1069.269 0.022 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: @@ -304995,8 +305357,8 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305034,16 +305396,13 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 185.8 +82: Time: 0.003 0.001 186.6 82: (ns/day) (hour/ns) -82: Performance: 1048.612 0.023 +82: Performance: 1016.600 0.024 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305055,6 +305414,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305065,7 +305428,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: COM removal frequency is set to (5). @@ -305094,18 +305456,15 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 186.2 +82: Time: 0.003 0.001 186.6 82: (ns/day) (hour/ns) -82: Performance: 1011.343 0.024 +82: Performance: 1028.995 0.023 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (34 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305116,14 +305475,17 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and 82: nstpcouple must be equal. Both have been reset to 82: min(nsttcouple,nstpcouple) = 2 82: -82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305149,14 +305511,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 14 % of the run time was spent communicating energies, +82: NOTE: 8 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.004 0.002 190.5 +82: Time: 0.004 0.002 188.6 82: (ns/day) (hour/ns) -82: Performance: 660.052 0.036 -82: Generated 1 of the 1 non-bonded parameter combinations +82: Performance: 786.743 0.031 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305167,6 +305528,7 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: @@ -305177,8 +305539,6 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305188,6 +305548,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305206,14 +305568,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 188.7 +82: Time: 0.003 0.002 188.5 82: (ns/day) (hour/ns) -82: Performance: 839.261 0.029 +82: Performance: 843.108 0.028 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.001 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305223,6 +305585,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -305231,19 +305596,6 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 4 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305253,6 +305605,16 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 4 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305271,14 +305633,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 188.5 +82: Time: 0.003 0.002 187.8 82: (ns/day) (hour/ns) -82: Performance: 888.014 0.027 +82: Performance: 892.646 0.027 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305333,13 +305695,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 9 % of the run time was spent communicating energies, +82: NOTE: 8 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 187.3 +82: Time: 0.003 0.002 187.9 82: (ns/day) (hour/ns) -82: Performance: 861.863 0.028 +82: Performance: 858.679 0.028 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file @@ -305355,6 +305717,9 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -305362,9 +305727,6 @@ 82: min(nsttcouple,nstpcouple) = 2 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305399,13 +305761,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 9 % of the run time was spent communicating energies, +82: NOTE: 11 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 188.6 +82: Time: 0.003 0.002 188.4 82: (ns/day) (hour/ns) -82: Performance: 846.817 0.028 +82: Performance: 793.073 0.030 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file @@ -305425,16 +305787,6 @@ 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and 82: nstpcouple must be equal. Both have been reset to @@ -305451,6 +305803,16 @@ 82: 82: 82: There were 4 NOTEs +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305465,22 +305827,19 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 9 % of the run time was spent communicating energies, +82: NOTE: 8 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 188.0 +82: Time: 0.003 0.002 187.2 82: (ns/day) (hour/ns) -82: Performance: 863.675 0.028 +82: Performance: 862.647 0.028 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (36 ms) -82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (36 ms) +82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305491,6 +305850,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305518,16 +305880,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 10 % of the run time was spent communicating energies, +82: NOTE: 9 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 188.8 +82: Time: 0.003 0.002 188.9 82: (ns/day) (hour/ns) -82: Performance: 873.533 0.027 -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Performance: 880.022 0.027 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305538,6 +305897,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K @@ -305562,21 +305924,21 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: 82: Writing final coordinates. 82: -82: NOTE: 11 % of the run time was spent communicating energies, +82: NOTE: 10 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 187.8 +82: Time: 0.003 0.002 186.7 82: (ns/day) (hour/ns) -82: Performance: 1023.269 0.023 +82: Performance: 975.704 0.025 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305589,9 +305951,11 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: @@ -305600,8 +305964,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305613,21 +305975,21 @@ 82: 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: 82: Writing final coordinates. 82: 82: NOTE: 10 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 187.8 +82: Time: 0.003 0.001 186.4 82: (ns/day) (hour/ns) -82: Performance: 1055.438 0.023 +82: Performance: 1054.535 0.023 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305638,10 +306000,12 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305652,8 +306016,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305667,18 +306029,18 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: 82: NOTE: 10 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 186.2 +82: Time: 0.003 0.001 187.1 82: (ns/day) (hour/ns) -82: Performance: 1016.767 0.024 +82: Performance: 1038.098 0.023 +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305695,6 +306057,8 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: There were 2 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305704,8 +306068,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs 82: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305720,22 +306082,17 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 10 % of the run time was spent communicating energies, +82: NOTE: 12 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 186.6 +82: Time: 0.003 0.002 187.5 82: (ns/day) (hour/ns) -82: Performance: 1000.421 0.024 +82: Performance: 960.117 0.025 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305747,13 +306104,18 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: This run will generate roughly 0 Mb of data 82: @@ -305778,18 +306140,18 @@ 82: Core t (s) Wall t (s) (%) 82: Time: 0.003 0.001 186.7 82: (ns/day) (hour/ns) -82: Performance: 1021.149 0.024 +82: Performance: 1039.499 0.023 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (34 ms) -82: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (800 ms total) +82: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (817 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 25 tests from 1 test suite ran. (809 ms total) +82: [==========] 25 tests from 1 test suite ran. (827 ms total) 82: [ PASSED ] 25 tests. -82/91 Test #82: MdrunCoordinationCouplingTests2Ranks ......... Passed 0.99 sec +82/91 Test #82: MdrunCoordinationCouplingTests2Ranks ......... Passed 1.02 sec test 83 Start 83: MdrunCoordinationConstraintsTests1Rank @@ -305823,6 +306185,14 @@ 83: determining the Verlet buffer size 83: 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -305832,14 +306202,6 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -305854,9 +306216,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.7 +83: Time: 0.001 0.001 94.2 83: (ns/day) (hour/ns) -83: Performance: 1811.939 0.013 +83: Performance: 1802.397 0.013 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305911,9 +306273,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.6 +83: Time: 0.001 0.001 95.1 83: (ns/day) (hour/ns) -83: Performance: 2142.815 0.011 +83: Performance: 2033.870 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305947,6 +306309,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -305962,8 +306326,6 @@ 83: 83: 83: There were 5 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -305978,9 +306340,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.0 +83: Time: 0.001 0.001 94.8 83: (ns/day) (hour/ns) -83: Performance: 2426.386 0.010 +83: Performance: 2399.920 0.010 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306007,6 +306369,16 @@ 83: determining the Verlet buffer size 83: 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -306022,16 +306394,6 @@ 83: 83: 83: There were 5 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -306048,7 +306410,7 @@ 83: Core t (s) Wall t (s) (%) 83: Time: 0.001 0.001 94.8 83: (ns/day) (hour/ns) -83: Performance: 1995.657 0.012 +83: Performance: 2357.671 0.010 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -306114,9 +306476,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.5 +83: Time: 0.001 0.001 94.9 83: (ns/day) (hour/ns) -83: Performance: 2300.446 0.010 +83: Performance: 2092.593 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -306143,16 +306505,6 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -306168,6 +306520,16 @@ 83: 83: 83: There were 5 NOTEs +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -306182,12 +306544,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.5 +83: Time: 0.001 0.001 94.6 83: (ns/day) (hour/ns) -83: Performance: 2285.087 0.011 +83: Performance: 2274.121 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (833 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (867 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -306212,14 +306574,6 @@ 83: determining the Verlet buffer size 83: 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -306228,6 +306582,14 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -306243,9 +306605,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.0 +83: Time: 0.001 0.001 95.3 83: (ns/day) (hour/ns) -83: Performance: 1704.175 0.014 +83: Performance: 1712.703 0.014 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306262,16 +306624,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -306286,6 +306638,16 @@ 83: 83: 83: There were 4 NOTEs +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -306300,9 +306662,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.6 +83: Time: 0.001 0.001 94.3 83: (ns/day) (hour/ns) -83: Performance: 2054.901 0.012 +83: Performance: 2029.850 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306328,6 +306690,14 @@ 83: determining the Verlet buffer size 83: 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -306336,15 +306706,7 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: 83: This run will generate roughly 0 Mb of data -83: -83: There were 4 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -306359,9 +306721,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.3 +83: Time: 0.001 0.001 94.2 83: (ns/day) (hour/ns) -83: Performance: 2370.371 0.010 +83: Performance: 2211.268 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306388,6 +306750,12 @@ 83: determining the Verlet buffer size 83: 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -306398,12 +306766,6 @@ 83: 83: This run will generate roughly 0 Mb of data 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: 83: There were 4 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -306419,9 +306781,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 93.8 +83: Time: 0.001 0.001 93.7 83: (ns/day) (hour/ns) -83: Performance: 2193.163 0.011 +83: Performance: 2192.382 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: @@ -306479,9 +306841,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.0 +83: Time: 0.001 0.001 94.3 83: (ns/day) (hour/ns) -83: Performance: 2228.063 0.011 +83: Performance: 2224.844 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: @@ -306539,12 +306901,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.6 +83: Time: 0.001 0.001 94.0 83: (ns/day) (hour/ns) -83: Performance: 2209.682 0.011 +83: Performance: 2136.128 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (812 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (834 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -306602,7 +306964,7 @@ 83: Core t (s) Wall t (s) (%) 83: Time: 0.001 0.001 95.9 83: (ns/day) (hour/ns) -83: Performance: 1700.412 0.014 +83: Performance: 1774.876 0.014 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306619,14 +306981,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -306642,6 +306996,14 @@ 83: 83: There were 4 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -306657,9 +307019,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.8 +83: Time: 0.001 0.001 95.1 83: (ns/day) (hour/ns) -83: Performance: 2100.441 0.011 +83: Performance: 2013.924 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306678,6 +307040,12 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +83: NVE simulation: will use the initial temperature of 398.997 K for +83: determining the Verlet buffer size +83: 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: @@ -306688,12 +307056,6 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Number of degrees of freedom in T-Coupling group System is 27.00 -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -83: NVE simulation: will use the initial temperature of 398.997 K for -83: determining the Verlet buffer size -83: 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -306716,9 +307078,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.4 +83: Time: 0.001 0.001 94.5 83: (ns/day) (hour/ns) -83: Performance: 2301.305 0.010 +83: Performance: 2306.475 0.010 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306745,14 +307107,6 @@ 83: determining the Verlet buffer size 83: 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -306762,6 +307116,14 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -306776,9 +307138,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.0 +83: Time: 0.001 0.001 94.7 83: (ns/day) (hour/ns) -83: Performance: 2099.010 0.011 +83: Performance: 2166.172 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: @@ -306836,9 +307198,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.5 +83: Time: 0.001 0.001 94.4 83: (ns/day) (hour/ns) -83: Performance: 2070.092 0.012 +83: Performance: 2254.151 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: @@ -306858,6 +307220,16 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -306872,16 +307244,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -306896,12 +307258,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.5 +83: Time: 0.001 0.001 94.2 83: (ns/day) (hour/ns) -83: Performance: 2193.163 0.011 +83: Performance: 2068.007 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (815 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (828 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -306921,6 +307283,14 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -306929,15 +307299,7 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: 83: This run will generate roughly 0 Mb of data -83: -83: There were 3 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -306953,9 +307315,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.8 +83: Time: 0.001 0.001 95.7 83: (ns/day) (hour/ns) -83: Performance: 1842.834 0.013 +83: Performance: 1815.143 0.013 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306972,6 +307334,14 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -306982,14 +307352,6 @@ 83: 83: There were 3 NOTEs 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -307008,7 +307370,7 @@ 83: Core t (s) Wall t (s) (%) 83: Time: 0.001 0.001 95.1 83: (ns/day) (hour/ns) -83: Performance: 2206.516 0.011 +83: Performance: 2197.857 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307043,6 +307405,8 @@ 83: Consider setting nstcomm to a multiple of 2. 83: 83: +83: There were 4 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -307052,8 +307416,6 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: There were 4 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -307069,9 +307431,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.4 +83: Time: 0.001 0.001 93.9 83: (ns/day) (hour/ns) -83: Performance: 2353.168 0.010 +83: Performance: 2447.594 0.010 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307093,6 +307455,12 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -307101,11 +307469,7 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: +83: This run will generate roughly 0 Mb of data 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: COM removal frequency is set to (5). @@ -307116,8 +307480,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -307133,9 +307495,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.6 +83: Time: 0.001 0.001 93.9 83: (ns/day) (hour/ns) -83: Performance: 2296.159 0.010 +83: Performance: 2403.665 0.010 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: @@ -307197,9 +307559,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.4 +83: Time: 0.001 0.001 94.0 83: (ns/day) (hour/ns) -83: Performance: 2246.752 0.011 +83: Performance: 2339.762 0.010 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: @@ -307221,16 +307583,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -307246,6 +307598,16 @@ 83: 83: 83: There were 4 NOTEs +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -307261,12 +307623,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.5 +83: Time: 0.001 0.001 91.8 83: (ns/day) (hour/ns) -83: Performance: 2269.095 0.011 +83: Performance: 2285.935 0.010 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (820 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (817 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -307284,17 +307646,9 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: @@ -307303,6 +307657,14 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -307318,9 +307680,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 93.8 +83: Time: 0.001 0.001 95.8 83: (ns/day) (hour/ns) -83: Performance: 1751.164 0.014 +83: Performance: 1792.955 0.013 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307337,6 +307699,7 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -307347,7 +307710,6 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -307371,9 +307733,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 93.1 +83: Time: 0.001 0.001 95.3 83: (ns/day) (hour/ns) -83: Performance: 1986.007 0.012 +83: Performance: 1997.598 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307426,9 +307788,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.2 +83: Time: 0.001 0.001 94.5 83: (ns/day) (hour/ns) -83: Performance: 2307.338 0.010 +83: Performance: 2354.967 0.010 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307448,14 +307810,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -307466,6 +307820,14 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -307482,9 +307844,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.7 +83: Time: 0.001 0.001 94.1 83: (ns/day) (hour/ns) -83: Performance: 2179.198 0.011 +83: Performance: 2220.034 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: @@ -307504,14 +307866,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -307522,6 +307876,14 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -307538,9 +307900,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 93.9 +83: Time: 0.001 0.001 94.5 83: (ns/day) (hour/ns) -83: Performance: 2145.054 0.011 +83: Performance: 2115.589 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: @@ -307596,7 +307958,7 @@ 83: Core t (s) Wall t (s) (%) 83: Time: 0.001 0.001 94.0 83: (ns/day) (hour/ns) -83: Performance: 2126.543 0.011 +83: Performance: 2107.627 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (828 ms) @@ -307619,14 +307981,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -307635,6 +307989,14 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -307651,9 +308013,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.6 +83: Time: 0.001 0.001 95.4 83: (ns/day) (hour/ns) -83: Performance: 1730.990 0.014 +83: Performance: 1720.356 0.014 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307670,6 +308032,14 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -307680,14 +308050,6 @@ 83: 83: There were 3 NOTEs 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -307704,9 +308066,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.7 +83: Time: 0.001 0.001 95.0 83: (ns/day) (hour/ns) -83: Performance: 2033.199 0.012 +83: Performance: 1980.898 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307759,9 +308121,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.2 +83: Time: 0.001 0.001 94.4 83: (ns/day) (hour/ns) -83: Performance: 2137.611 0.011 +83: Performance: 2354.067 0.010 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307783,6 +308145,12 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -307791,12 +308159,6 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: 83: This run will generate roughly 0 Mb of data 83: 83: There were 3 NOTEs @@ -307815,9 +308177,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 92.6 +83: Time: 0.001 0.001 95.0 83: (ns/day) (hour/ns) -83: Performance: 2118.499 0.011 +83: Performance: 2214.448 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: @@ -307837,14 +308199,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -307855,6 +308209,14 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -307871,9 +308233,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.5 +83: Time: 0.001 0.001 94.9 83: (ns/day) (hour/ns) -83: Performance: 2119.957 0.011 +83: Performance: 2203.360 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: @@ -307901,8 +308263,6 @@ 83: 83: 83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -307911,6 +308271,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: There were 3 NOTEs +83: 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -307927,9 +308289,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.3 +83: Time: 0.001 0.001 94.7 83: (ns/day) (hour/ns) -83: Performance: 2183.833 0.011 +83: Performance: 2236.962 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (828 ms) @@ -307950,6 +308312,7 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -307960,7 +308323,6 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -307984,9 +308346,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.2 +83: Time: 0.001 0.001 96.6 83: (ns/day) (hour/ns) -83: Performance: 1692.936 0.014 +83: Performance: 1811.407 0.013 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308037,9 +308399,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.4 +83: Time: 0.001 0.001 95.9 83: (ns/day) (hour/ns) -83: Performance: 1956.365 0.012 +83: Performance: 2026.511 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308058,6 +308420,16 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -308075,16 +308447,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -308102,7 +308464,7 @@ 83: Core t (s) Wall t (s) (%) 83: Time: 0.001 0.001 95.4 83: (ns/day) (hour/ns) -83: Performance: 2137.611 0.011 +83: Performance: 2059.710 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308124,14 +308486,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308148,6 +308502,14 @@ 83: 83: There were 4 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -308164,9 +308526,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.1 +83: Time: 0.001 0.001 95.5 83: (ns/day) (hour/ns) -83: Performance: 2131.693 0.011 +83: Performance: 2071.484 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: @@ -308186,16 +308548,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -308213,6 +308565,16 @@ 83: 83: 83: There were 4 NOTEs +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -308228,9 +308590,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.1 +83: Time: 0.001 0.001 95.4 83: (ns/day) (hour/ns) -83: Performance: 2111.962 0.011 +83: Performance: 2236.150 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: @@ -308252,16 +308614,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308277,6 +308629,16 @@ 83: 83: 83: There were 4 NOTEs +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -308292,12 +308654,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.5 +83: Time: 0.001 0.001 95.3 83: (ns/day) (hour/ns) -83: Performance: 2046.029 0.012 +83: Performance: 2061.778 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (845 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (831 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -308317,22 +308679,22 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. 83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: There were 3 NOTEs 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -308349,9 +308711,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.4 +83: Time: 0.001 0.001 96.0 83: (ns/day) (hour/ns) -83: Performance: 1598.079 0.015 +83: Performance: 1688.759 0.014 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308368,6 +308730,15 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -308378,15 +308749,6 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Number of degrees of freedom in T-Coupling group System is 27.00 -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -308402,9 +308764,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.6 +83: Time: 0.001 0.001 96.0 83: (ns/day) (hour/ns) -83: Performance: 1971.390 0.012 +83: Performance: 2001.492 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308425,6 +308787,8 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308433,8 +308797,6 @@ 83: 83: There were 3 NOTEs 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -308457,9 +308819,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.4 +83: Time: 0.001 0.001 95.7 83: (ns/day) (hour/ns) -83: Performance: 2227.257 0.011 +83: Performance: 2018.543 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308479,7 +308841,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -308489,6 +308850,9 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308496,8 +308860,6 @@ 83: 83: 83: There were 3 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -308513,9 +308875,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.9 +83: Time: 0.001 0.001 95.5 83: (ns/day) (hour/ns) -83: Performance: 2002.143 0.012 +83: Performance: 2112.686 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: @@ -308537,14 +308899,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308553,6 +308907,14 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -308569,9 +308931,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.3 +83: Time: 0.001 0.001 95.0 83: (ns/day) (hour/ns) -83: Performance: 1772.323 0.014 +83: Performance: 2053.531 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: @@ -308593,22 +308955,22 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. 83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: There were 3 NOTEs 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: There were 3 NOTEs 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -308621,17 +308983,17 @@ 83: 83: starting mdrun 'spc2' 83: 16 steps, 0.0 ps. -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (839 ms) -83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 83: 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 94.9 +83: Time: 0.001 0.001 95.5 83: (ns/day) (hour/ns) -83: Performance: 1824.280 0.013 +83: Performance: 1993.075 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (830 ms) +83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308648,6 +309010,15 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -308658,15 +309029,6 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Number of degrees of freedom in T-Coupling group System is 27.00 -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -308682,9 +309044,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.5 +83: Time: 0.001 0.001 96.3 83: (ns/day) (hour/ns) -83: Performance: 1631.081 0.015 +83: Performance: 1657.856 0.014 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308711,6 +309073,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308718,8 +309082,6 @@ 83: 83: 83: There were 3 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -308735,9 +309097,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.5 +83: Time: 0.001 0.001 96.0 83: (ns/day) (hour/ns) -83: Performance: 1829.698 0.013 +83: Performance: 1916.800 0.013 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308758,14 +309120,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -308775,6 +309129,14 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -308790,9 +309152,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.2 +83: Time: 0.001 0.001 95.3 83: (ns/day) (hour/ns) -83: Performance: 2114.136 0.011 +83: Performance: 2307.338 0.010 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308814,6 +309176,14 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -308823,14 +309193,6 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -308846,9 +309208,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.4 +83: Time: 0.001 0.001 95.7 83: (ns/day) (hour/ns) -83: Performance: 2032.528 0.012 +83: Performance: 2019.867 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: @@ -308868,13 +309230,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -308885,6 +309240,13 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: 83: 83: There were 3 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -308902,9 +309264,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.5 +83: Time: 0.001 0.001 95.7 83: (ns/day) (hour/ns) -83: Performance: 1993.075 0.012 +83: Performance: 2071.484 0.012 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: @@ -308924,6 +309286,15 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -308934,15 +309305,6 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Number of degrees of freedom in T-Coupling group System is 27.00 -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -308958,12 +309320,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.4 +83: Time: 0.001 0.001 95.5 83: (ns/day) (hour/ns) -83: Performance: 2030.519 0.012 +83: Performance: 2104.747 0.011 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (825 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (811 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -308990,14 +309352,6 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -309005,6 +309359,14 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309021,7 +309383,7 @@ 83: Core t (s) Wall t (s) (%) 83: Time: 0.001 0.001 97.4 83: (ns/day) (hour/ns) -83: Performance: 1355.168 0.018 +83: Performance: 1495.290 0.016 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309038,6 +309400,16 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -309052,16 +309424,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309076,9 +309438,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 97.3 +83: Time: 0.001 0.001 97.0 83: (ns/day) (hour/ns) -83: Performance: 1547.888 0.016 +83: Performance: 1645.458 0.015 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309097,6 +309459,16 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -309119,16 +309491,6 @@ 83: 83: 83: There were 5 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309143,9 +309505,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.7 +83: Time: 0.001 0.001 96.6 83: (ns/day) (hour/ns) -83: Performance: 1559.644 0.015 +83: Performance: 1774.365 0.014 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309172,8 +309534,6 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309190,6 +309550,8 @@ 83: 83: There were 5 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -309211,9 +309573,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.8 +83: Time: 0.001 0.001 97.0 83: (ns/day) (hour/ns) -83: Performance: 1587.373 0.015 +83: Performance: 1746.200 0.014 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: @@ -309233,12 +309595,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -83: NVE simulation: will use the initial temperature of 398.997 K for -83: determining the Verlet buffer size -83: 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: @@ -309249,6 +309605,12 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +83: NVE simulation: will use the initial temperature of 398.997 K for +83: determining the Verlet buffer size +83: 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -309279,9 +309641,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.8 +83: Time: 0.001 0.001 97.1 83: (ns/day) (hour/ns) -83: Performance: 1607.671 0.015 +83: Performance: 1772.833 0.014 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: @@ -309310,14 +309672,6 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: -83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309333,6 +309687,14 @@ 83: 83: 83: There were 5 NOTEs +83: +83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309347,12 +309709,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 97.1 +83: Time: 0.001 0.001 96.9 83: (ns/day) (hour/ns) -83: Performance: 1661.433 0.014 +83: Performance: 1730.018 0.014 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (819 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (802 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -309408,9 +309770,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 97.7 +83: Time: 0.001 0.001 97.6 83: (ns/day) (hour/ns) -83: Performance: 1232.612 0.019 +83: Performance: 1385.960 0.017 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309465,9 +309827,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 97.0 +83: Time: 0.001 0.001 97.3 83: (ns/day) (hour/ns) -83: Performance: 1447.848 0.017 +83: Performance: 1606.832 0.015 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309524,9 +309886,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.9 +83: Time: 0.001 0.001 96.5 83: (ns/day) (hour/ns) -83: Performance: 1615.258 0.015 +83: Performance: 1708.429 0.014 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309546,6 +309908,16 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -309560,16 +309932,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309584,9 +309946,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 97.1 +83: Time: 0.001 0.001 96.9 83: (ns/day) (hour/ns) -83: Performance: 1560.434 0.015 +83: Performance: 1640.637 0.015 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: @@ -309621,6 +309983,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309628,8 +309992,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309644,9 +310006,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 97.0 +83: Time: 0.001 0.001 97.4 83: (ns/day) (hour/ns) -83: Performance: 1436.371 0.017 +83: Performance: 1525.277 0.016 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: @@ -309681,6 +310043,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309688,8 +310052,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309704,13 +310066,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 97.1 +83: Time: 0.001 0.001 97.2 83: (ns/day) (hour/ns) -83: Performance: 1455.029 0.016 +83: Performance: 1522.262 0.016 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (814 ms) -83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (801 ms) +83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309727,9 +310089,17 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: Number of degrees of freedom in T-Coupling group System is 27.00 +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: @@ -309738,14 +310108,6 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -309761,9 +310123,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 97.3 +83: Time: 0.001 0.001 96.6 83: (ns/day) (hour/ns) -83: Performance: 1310.207 0.018 +83: Performance: 1407.492 0.017 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309780,8 +310142,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -309792,6 +310152,8 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -309814,9 +310176,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.6 +83: Time: 0.001 0.001 95.9 83: (ns/day) (hour/ns) -83: Performance: 1499.293 0.016 +83: Performance: 1659.643 0.014 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309835,6 +310197,16 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -309852,16 +310224,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -309877,9 +310239,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.8 +83: Time: 0.001 0.001 95.8 83: (ns/day) (hour/ns) -83: Performance: 1571.179 0.015 +83: Performance: 1738.807 0.014 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309901,6 +310263,12 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -309911,12 +310279,6 @@ 83: 83: This run will generate roughly 0 Mb of data 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 2. @@ -309941,9 +310303,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.5 +83: Time: 0.001 0.001 95.8 83: (ns/day) (hour/ns) -83: Performance: 1601.818 0.015 +83: Performance: 1659.196 0.014 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: @@ -309965,21 +310327,11 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: -83: This run will generate roughly 0 Mb of data 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: COM removal frequency is set to (5). @@ -309990,6 +310342,16 @@ 83: 83: 83: There were 4 NOTEs +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -310005,9 +310367,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.8 +83: Time: 0.001 0.001 95.9 83: (ns/day) (hour/ns) -83: Performance: 1593.532 0.015 +83: Performance: 1622.917 0.015 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: @@ -310027,6 +310389,16 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -310044,16 +310416,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -310069,12 +310431,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.2 +83: Time: 0.001 0.001 96.5 83: (ns/day) (hour/ns) -83: Performance: 1534.394 0.016 +83: Performance: 1688.759 0.014 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (824 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (812 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -310100,8 +310462,6 @@ 83: 83: 83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310111,6 +310471,8 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: +83: There were 3 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -310126,9 +310488,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.3 +83: Time: 0.001 0.001 95.9 83: (ns/day) (hour/ns) -83: Performance: 1199.493 0.020 +83: Performance: 1343.641 0.018 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310147,6 +310509,14 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310156,14 +310526,6 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -310179,9 +310541,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.6 +83: Time: 0.001 0.001 93.6 83: (ns/day) (hour/ns) -83: Performance: 1432.696 0.017 +83: Performance: 1477.715 0.016 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310234,9 +310596,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.1 +83: Time: 0.001 0.001 96.0 83: (ns/day) (hour/ns) -83: Performance: 1556.492 0.015 +83: Performance: 1606.413 0.015 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310258,14 +310620,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310274,6 +310628,14 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -310290,9 +310652,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.5 +83: Time: 0.001 0.001 96.0 83: (ns/day) (hour/ns) -83: Performance: 1499.658 0.016 +83: Performance: 1521.510 0.016 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: @@ -310314,6 +310676,14 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310323,14 +310693,6 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 83: @@ -310346,9 +310708,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 95.8 +83: Time: 0.001 0.001 96.3 83: (ns/day) (hour/ns) -83: Performance: 1486.989 0.016 +83: Performance: 1559.644 0.015 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: @@ -310362,30 +310724,30 @@ 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: -83: Generating 1-4 interactions: fudge = 0.5 83: Generated 330891 of the 330891 non-bonded parameter combinations +83: Generating 1-4 interactions: fudge = 0.5 83: 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. 83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: There were 3 NOTEs 83: This run will generate roughly 0 Mb of data 83: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -310402,18 +310764,18 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 96.8 +83: Time: 0.001 0.001 96.4 83: (ns/day) (hour/ns) -83: Performance: 1500.023 0.016 +83: Performance: 1552.569 0.015 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (820 ms) -83: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10728 ms total) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (836 ms) +83: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10732 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 13 tests from 1 test suite ran. (10732 ms total) +83: [==========] 13 tests from 1 test suite ran. (10740 ms total) 83: [ PASSED ] 13 tests. -83/91 Test #83: MdrunCoordinationConstraintsTests1Rank ....... Passed 10.90 sec +83/91 Test #83: MdrunCoordinationConstraintsTests1Rank ....... Passed 10.93 sec test 84 Start 84: MdrunCoordinationConstraintsTests2Ranks @@ -310480,18 +310842,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.9%. -84: The balanceable part of the MD step is 52%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.5%. +84: Average load imbalance: 1.7%. +84: The balanceable part of the MD step is 51%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.8%. 84: 84: -84: NOTE: 28 % of the run time was spent communicating energies, +84: NOTE: 27 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 192.2 +84: Time: 0.002 0.001 192.1 84: (ns/day) (hour/ns) -84: Performance: 1264.490 0.019 +84: Performance: 1251.517 0.019 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310515,14 +310877,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -310531,6 +310885,14 @@ 84: 84: There were 4 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -310548,23 +310910,27 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.3%. -84: The balanceable part of the MD step is 51%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 1.8%. +84: The balanceable part of the MD step is 50%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.9%. 84: 84: -84: NOTE: 29 % of the run time was spent communicating energies, +84: NOTE: 10 % of the run time was spent in domain decomposition, +84: 3 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: +84: NOTE: 28 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 190.2 +84: Time: 0.002 0.001 190.8 84: (ns/day) (hour/ns) -84: Performance: 1506.074 0.016 +84: Performance: 1496.561 0.016 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -310580,6 +310946,8 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -310587,14 +310955,20 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 4. @@ -310604,14 +310978,6 @@ 84: 84: 84: There were 5 NOTEs -84: -84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -310628,12 +310994,12 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.2%. +84: Average load imbalance: 2.0%. 84: The balanceable part of the MD step is 40%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.5%. +84: Part of the total run time spent waiting due to load imbalance: 0.8%. 84: 84: -84: NOTE: 10 % of the run time was spent in domain decomposition, +84: NOTE: 11 % of the run time was spent in domain decomposition, 84: 4 % of the run time was spent in pair search, 84: you might want to increase nstlist (this has no effect on accuracy) 84: @@ -310641,14 +311007,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 189.0 +84: Time: 0.002 0.001 188.7 84: (ns/day) (hour/ns) -84: Performance: 1778.719 0.013 +84: Performance: 1775.899 0.014 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -310665,16 +311031,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -310697,6 +311053,16 @@ 84: 84: 84: There were 5 NOTEs +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -310713,22 +311079,22 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.8%. -84: The balanceable part of the MD step is 38%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.3%. +84: Average load imbalance: 1.5%. +84: The balanceable part of the MD step is 35%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: -84: NOTE: 10 % of the run time was spent in domain decomposition, +84: NOTE: 11 % of the run time was spent in domain decomposition, 84: 4 % of the run time was spent in pair search, 84: you might want to increase nstlist (this has no effect on accuracy) 84: -84: NOTE: 29 % of the run time was spent communicating energies, +84: NOTE: 28 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 189.3 +84: Time: 0.002 0.001 189.0 84: (ns/day) (hour/ns) -84: Performance: 1784.128 0.013 +84: Performance: 1628.494 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file @@ -310757,6 +311123,16 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -310772,16 +311148,6 @@ 84: 84: 84: There were 5 NOTEs -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -310798,12 +311164,12 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.7%. -84: The balanceable part of the MD step is 35%, load imbalance is computed from this. +84: Average load imbalance: 0.6%. +84: The balanceable part of the MD step is 37%, load imbalance is computed from this. 84: Part of the total run time spent waiting due to load imbalance: 0.2%. 84: 84: -84: NOTE: 10 % of the run time was spent in domain decomposition, +84: NOTE: 11 % of the run time was spent in domain decomposition, 84: 4 % of the run time was spent in pair search, 84: you might want to increase nstlist (this has no effect on accuracy) 84: @@ -310811,10 +311177,12 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 189.1 +84: Time: 0.002 0.001 189.2 84: (ns/day) (hour/ns) -84: Performance: 1675.212 0.014 +84: Performance: 1677.950 0.014 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -310827,8 +311195,6 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 84: @@ -310842,16 +311208,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -310867,6 +311223,16 @@ 84: 84: 84: There were 5 NOTEs +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -310883,23 +311249,27 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.9%. -84: The balanceable part of the MD step is 35%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.3%. +84: Average load imbalance: 1.6%. +84: The balanceable part of the MD step is 38%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: 84: -84: NOTE: 31 % of the run time was spent communicating energies, +84: NOTE: 10 % of the run time was spent in domain decomposition, +84: 4 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: +84: NOTE: 29 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 189.5 +84: Time: 0.002 0.001 188.6 84: (ns/day) (hour/ns) -84: Performance: 1560.632 0.015 +84: Performance: 1652.963 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (866 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (879 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -310917,6 +311287,12 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +84: NVE simulation: will use the initial temperature of 398.997 K for +84: determining the Verlet buffer size +84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: @@ -310925,12 +311301,6 @@ 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -84: NVE simulation: will use the initial temperature of 398.997 K for -84: determining the Verlet buffer size -84: 84: 84: This run will generate roughly 0 Mb of data 84: @@ -310957,18 +311327,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.3%. +84: Average load imbalance: 1.2%. 84: The balanceable part of the MD step is 54%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.7%. +84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: 84: -84: NOTE: 27 % of the run time was spent communicating energies, +84: NOTE: 26 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 191.4 +84: Time: 0.002 0.001 191.3 84: (ns/day) (hour/ns) -84: Performance: 1262.546 0.019 +84: Performance: 1232.735 0.019 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310992,14 +311362,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -311008,6 +311370,14 @@ 84: 84: There were 4 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -311024,24 +311394,28 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.9%. -84: The balanceable part of the MD step is 51%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.5%. +84: DLB got disabled because it was unsuitable to use. +84: Average load imbalance: 4.2%. +84: The balanceable part of the MD step is 50%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 2.1%. 84: 84: -84: NOTE: 28 % of the run time was spent communicating energies, +84: NOTE: 11 % of the run time was spent in domain decomposition, +84: 3 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: +84: NOTE: 27 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 190.1 +84: Time: 0.002 0.001 190.5 84: (ns/day) (hour/ns) -84: Performance: 1479.489 0.016 +84: Performance: 1379.289 0.017 +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311051,12 +311425,18 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: -84: Generating 1-4 interactions: fudge = 0.5 84: Generated 330891 of the 330891 non-bonded parameter combinations +84: Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +84: NVE simulation: will use the initial temperature of 398.997 K for +84: determining the Verlet buffer size +84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: @@ -311065,12 +311445,8 @@ 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -84: NVE simulation: will use the initial temperature of 398.997 K for -84: determining the Verlet buffer size 84: +84: This run will generate roughly 0 Mb of data 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -311079,8 +311455,6 @@ 84: 84: 84: There were 4 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -311097,23 +311471,27 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.8%. -84: The balanceable part of the MD step is 45%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.4%. +84: Average load imbalance: 1.4%. +84: The balanceable part of the MD step is 44%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: 84: -84: NOTE: 30 % of the run time was spent communicating energies, +84: NOTE: 10 % of the run time was spent in domain decomposition, +84: 3 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: +84: NOTE: 29 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 188.9 +84: Time: 0.002 0.001 188.7 84: (ns/day) (hour/ns) -84: Performance: 1670.443 0.014 +84: Performance: 1636.932 0.015 +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311130,8 +311508,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -311139,21 +311515,23 @@ 84: determining the Verlet buffer size 84: 84: -84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: There were 4 NOTEs +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -311164,28 +311542,28 @@ 84: 84: starting mdrun 'spc2' 84: 16 steps, 0.0 ps. -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: 84: Writing final coordinates. 84: 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.7%. -84: The balanceable part of the MD step is 44%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.3%. +84: Average load imbalance: 1.1%. +84: The balanceable part of the MD step is 42%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: -84: NOTE: 35 % of the run time was spent communicating energies, +84: NOTE: 34 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 189.1 +84: Time: 0.002 0.001 190.0 84: (ns/day) (hour/ns) -84: Performance: 1355.019 0.018 +84: Performance: 1477.715 0.016 +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311210,14 +311588,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -311226,6 +311596,14 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -311243,18 +311621,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.6%. +84: Average load imbalance: 1.3%. 84: The balanceable part of the MD step is 43%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.7%. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: 84: NOTE: 32 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 188.8 +84: Time: 0.002 0.001 189.6 84: (ns/day) (hour/ns) -84: Performance: 1589.215 0.015 +84: Performance: 1538.994 0.016 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file @@ -311316,8 +311694,8 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.3%. -84: The balanceable part of the MD step is 34%, load imbalance is computed from this. +84: Average load imbalance: 1.1%. +84: The balanceable part of the MD step is 44%, load imbalance is computed from this. 84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: @@ -311325,11 +311703,15 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 190.7 +84: Time: 0.002 0.001 188.9 84: (ns/day) (hour/ns) -84: Performance: 1368.261 0.018 +84: Performance: 1536.308 0.016 +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (833 ms) +84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311340,10 +311722,6 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (836 ms) -84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 84: @@ -311357,6 +311735,14 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -311366,14 +311752,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -311390,18 +311768,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.0%. -84: The balanceable part of the MD step is 53%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.5%. +84: Average load imbalance: 3.8%. +84: The balanceable part of the MD step is 50%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 1.9%. 84: 84: -84: NOTE: 27 % of the run time was spent communicating energies, +84: NOTE: 26 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 190.9 +84: Time: 0.002 0.001 191.6 84: (ns/day) (hour/ns) -84: Performance: 1277.601 0.019 +84: Performance: 1178.835 0.020 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311442,9 +311820,7 @@ 84: 84: 84: There were 4 NOTEs -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes 84: @@ -311460,21 +311836,27 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.4%. +84: Average load imbalance: 2.3%. 84: The balanceable part of the MD step is 50%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.7%. +84: Part of the total run time spent waiting due to load imbalance: 1.1%. 84: 84: -84: NOTE: 28 % of the run time was spent communicating energies, +84: NOTE: 10 % of the run time was spent in domain decomposition, +84: 3 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: +84: NOTE: 27 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 189.9 +84: Time: 0.002 0.001 190.6 84: (ns/day) (hour/ns) -84: Performance: 1509.025 0.016 +84: Performance: 1473.121 0.016 +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311490,12 +311872,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: NVE simulation: will use the initial temperature of 398.997 K for -84: determining the Verlet buffer size -84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: @@ -311504,8 +311880,12 @@ 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: NVE simulation: will use the initial temperature of 398.997 K for +84: determining the Verlet buffer size 84: -84: This run will generate roughly 0 Mb of data 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -311514,6 +311894,8 @@ 84: 84: 84: There were 4 NOTEs +84: +84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -311530,27 +311912,27 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.3%. -84: The balanceable part of the MD step is 43%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 1.5%. +84: The balanceable part of the MD step is 45%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.7%. 84: 84: 84: NOTE: 10 % of the run time was spent in domain decomposition, -84: 4 % of the run time was spent in pair search, +84: 3 % of the run time was spent in pair search, 84: you might want to increase nstlist (this has no effect on accuracy) 84: -84: NOTE: 31 % of the run time was spent communicating energies, +84: NOTE: 30 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 189.3 +84: Time: 0.002 0.001 189.6 84: (ns/day) (hour/ns) -84: Performance: 1610.402 0.015 +84: Performance: 1598.908 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311582,14 +311964,14 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: There were 4 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -311607,18 +311989,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.1%. +84: Average load imbalance: 0.5%. 84: The balanceable part of the MD step is 43%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.5%. +84: Part of the total run time spent waiting due to load imbalance: 0.2%. 84: 84: -84: NOTE: 33 % of the run time was spent communicating energies, +84: NOTE: 31 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 188.6 +84: Time: 0.002 0.001 189.4 84: (ns/day) (hour/ns) -84: Performance: 1564.794 0.015 +84: Performance: 1499.110 0.016 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file @@ -311647,6 +312029,14 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -311656,14 +312046,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -311680,8 +312062,8 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.8%. -84: The balanceable part of the MD step is 44%, load imbalance is computed from this. +84: Average load imbalance: 0.7%. +84: The balanceable part of the MD step is 43%, load imbalance is computed from this. 84: Part of the total run time spent waiting due to load imbalance: 0.3%. 84: 84: @@ -311689,9 +312071,9 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 188.9 +84: Time: 0.002 0.001 188.4 84: (ns/day) (hour/ns) -84: Performance: 1597.664 0.015 +84: Performance: 1551.005 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file @@ -311713,12 +312095,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: NVE simulation: will use the initial temperature of 398.997 K for -84: determining the Verlet buffer size -84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: @@ -311728,6 +312104,14 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: NVE simulation: will use the initial temperature of 398.997 K for +84: determining the Verlet buffer size +84: +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -311735,8 +312119,6 @@ 84: 84: 84: There were 4 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -311753,23 +312135,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.5%. +84: Average load imbalance: 0.7%. 84: The balanceable part of the MD step is 43%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Part of the total run time spent waiting due to load imbalance: 0.3%. 84: 84: -84: NOTE: 33 % of the run time was spent communicating energies, +84: NOTE: 32 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 188.6 +84: Time: 0.002 0.001 189.4 84: (ns/day) (hour/ns) -84: Performance: 1604.112 0.015 +84: Performance: 1533.630 0.016 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (838 ms) +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (832 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -311820,13 +312202,13 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 8 % of the run time was spent communicating energies, +84: NOTE: 7 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.002 0.001 191.4 84: (ns/day) (hour/ns) -84: Performance: 1369.325 0.018 +84: Performance: 1250.501 0.019 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311850,17 +312232,17 @@ 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 84: -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -311880,14 +312262,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 190.1 +84: Time: 0.002 0.001 189.9 84: (ns/day) (hour/ns) -84: Performance: 1539.186 0.016 +84: Performance: 1487.348 0.016 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311903,6 +312285,16 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -311920,16 +312312,6 @@ 84: 84: 84: There were 4 NOTEs -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -311948,14 +312330,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 189.1 +84: Time: 0.002 0.001 188.3 84: (ns/day) (hour/ns) -84: Performance: 1826.173 0.013 -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +84: Performance: 1741.757 0.014 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311972,6 +312354,8 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -311980,16 +312364,6 @@ 84: 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. @@ -311999,6 +312373,14 @@ 84: 84: 84: There were 4 NOTEs +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -312013,13 +312395,13 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 6 % of the run time was spent communicating energies, +84: NOTE: 7 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 189.0 +84: Time: 0.002 0.001 185.0 84: (ns/day) (hour/ns) -84: Performance: 1671.803 0.014 +84: Performance: 1647.658 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file @@ -312051,14 +312433,14 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. @@ -312082,13 +312464,13 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 6 % of the run time was spent communicating energies, +84: NOTE: 7 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 189.6 +84: Time: 0.002 0.001 189.0 84: (ns/day) (hour/ns) -84: Performance: 1613.777 0.015 +84: Performance: 1658.526 0.014 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file @@ -312104,12 +312486,13 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -312120,7 +312503,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -312151,18 +312533,18 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 6 % of the run time was spent communicating energies, +84: NOTE: 10 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 189.2 +84: Time: 0.002 0.001 189.3 84: (ns/day) (hour/ns) -84: Performance: 1635.194 0.015 +84: Performance: 1589.831 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (837 ms) +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (836 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -312180,7 +312562,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -312191,6 +312572,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -312217,9 +312599,9 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 191.1 +84: Time: 0.002 0.001 190.8 84: (ns/day) (hour/ns) -84: Performance: 1305.072 0.018 +84: Performance: 1319.892 0.018 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312230,14 +312612,22 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: -84: Generating 1-4 interactions: fudge = 0.5 84: Generated 330891 of the 330891 non-bonded parameter combinations +84: Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -312247,14 +312637,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -312273,14 +312655,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 190.1 +84: Time: 0.002 0.001 189.5 84: (ns/day) (hour/ns) -84: Performance: 1538.226 0.016 +84: Performance: 1460.722 0.016 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312333,14 +312715,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 188.7 +84: Time: 0.002 0.001 188.8 84: (ns/day) (hour/ns) -84: Performance: 1703.940 0.014 +84: Performance: 1676.580 0.014 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312357,7 +312739,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -312366,8 +312747,7 @@ 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -312376,6 +312756,8 @@ 84: 84: 84: There were 3 NOTEs +84: +84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -312390,13 +312772,13 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 8 % of the run time was spent communicating energies, +84: NOTE: 7 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 188.0 +84: Time: 0.002 0.001 188.6 84: (ns/day) (hour/ns) -84: Performance: 1609.771 0.015 +84: Performance: 1558.657 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file @@ -312418,12 +312800,12 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -312455,9 +312837,9 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 188.6 +84: Time: 0.002 0.001 188.2 84: (ns/day) (hour/ns) -84: Performance: 1614.411 0.015 +84: Performance: 1591.679 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file @@ -312479,6 +312861,15 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -312489,15 +312880,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -312516,14 +312898,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 188.3 +84: Time: 0.002 0.001 188.5 84: (ns/day) (hour/ns) -84: Performance: 1619.291 0.015 +84: Performance: 1568.180 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (833 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (830 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -312541,13 +312923,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -312558,6 +312933,13 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: 84: 84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -312574,13 +312956,13 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 7 % of the run time was spent communicating energies, +84: NOTE: 9 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 188.8 +84: Time: 0.002 0.001 191.6 84: (ns/day) (hour/ns) -84: Performance: 1309.233 0.018 +84: Performance: 1260.222 0.019 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312591,16 +312973,14 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -312609,6 +312989,8 @@ 84: 84: There were 3 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -312634,14 +313016,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 189.2 +84: Time: 0.002 0.001 189.8 84: (ns/day) (hour/ns) -84: Performance: 1453.999 0.017 +84: Performance: 1528.115 0.016 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312658,14 +313040,8 @@ 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -312673,9 +313049,15 @@ 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: There were 3 NOTEs +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -312694,14 +313076,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 188.4 +84: Time: 0.002 0.001 188.0 84: (ns/day) (hour/ns) -84: Performance: 1680.697 0.014 +84: Performance: 1655.406 0.014 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312712,21 +313094,12 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Generating 1-4 interactions: fudge = 0.5 84: Generated 330891 of the 330891 non-bonded parameter combinations +84: Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -312737,6 +313110,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -312751,13 +313133,13 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 7 % of the run time was spent communicating energies, +84: NOTE: 8 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 189.2 +84: Time: 0.002 0.001 188.7 84: (ns/day) (hour/ns) -84: Performance: 1503.868 0.016 +84: Performance: 1530.963 0.016 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file @@ -312781,14 +313163,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -312797,6 +313171,14 @@ 84: 84: There were 3 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -312812,13 +313194,13 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 7 % of the run time was spent communicating energies, +84: NOTE: 8 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 188.4 +84: Time: 0.002 0.001 188.3 84: (ns/day) (hour/ns) -84: Performance: 1574.190 0.015 +84: Performance: 1630.434 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file @@ -312840,6 +313222,15 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -312850,15 +313241,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -312873,18 +313255,18 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 8 % of the run time was spent communicating energies, +84: NOTE: 7 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 188.9 +84: Time: 0.002 0.001 189.3 84: (ns/day) (hour/ns) -84: Performance: 1608.300 0.015 +84: Performance: 1563.602 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (844 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (833 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -312939,9 +313321,9 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 192.3 +84: Time: 0.002 0.001 191.7 84: (ns/day) (hour/ns) -84: Performance: 1291.935 0.019 +84: Performance: 1279.060 0.019 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312952,14 +313334,20 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: -84: Generating 1-4 interactions: fudge = 0.5 84: Generated 330891 of the 330891 non-bonded parameter combinations +84: Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -312970,12 +313358,6 @@ 84: 84: There were 3 NOTEs 84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -312995,14 +313377,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 191.4 +84: Time: 0.002 0.001 191.7 84: (ns/day) (hour/ns) -84: Performance: 1486.092 0.016 +84: Performance: 1425.239 0.017 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313018,6 +313400,13 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -313026,13 +313415,8 @@ 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: 84: +84: This run will generate roughly 0 Mb of data 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: COM removal frequency is set to (5). @@ -313043,8 +313427,6 @@ 84: 84: 84: There were 4 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -313060,14 +313442,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 190.3 +84: Time: 0.002 0.001 190.8 84: (ns/day) (hour/ns) -84: Performance: 1695.498 0.014 +84: Performance: 1631.081 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313086,6 +313468,12 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -313094,14 +313482,6 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. @@ -313111,6 +313491,8 @@ 84: 84: 84: There were 4 NOTEs +84: +84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -313126,9 +313508,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 191.0 +84: Time: 0.002 0.001 190.4 84: (ns/day) (hour/ns) -84: Performance: 1583.700 0.015 +84: Performance: 1557.672 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file @@ -313150,6 +313532,14 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -313168,14 +313558,6 @@ 84: 84: There were 4 NOTEs 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -313194,11 +313576,11 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.002 0.001 190.1 84: (ns/day) (hour/ns) -84: Performance: 1640.637 0.015 +84: Performance: 1598.493 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313218,12 +313600,22 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. @@ -313233,16 +313625,6 @@ 84: 84: 84: There were 4 NOTEs -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -313258,14 +313640,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 190.2 +84: Time: 0.002 0.001 189.9 84: (ns/day) (hour/ns) -84: Performance: 1691.541 0.014 +84: Performance: 1612.932 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (836 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (833 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -313283,6 +313665,7 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -313293,7 +313676,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -313316,13 +313698,13 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 6 % of the run time was spent communicating energies, +84: NOTE: 10 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 191.7 +84: Time: 0.002 0.001 192.2 84: (ns/day) (hour/ns) -84: Performance: 1240.804 0.019 +84: Performance: 1172.218 0.020 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313376,14 +313758,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 191.2 +84: Time: 0.002 0.001 190.9 84: (ns/day) (hour/ns) -84: Performance: 1432.863 0.017 +84: Performance: 1381.299 0.017 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313399,15 +313781,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -313418,6 +313791,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -313436,14 +313818,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 190.5 +84: Time: 0.002 0.001 190.1 84: (ns/day) (hour/ns) -84: Performance: 1616.529 0.015 +84: Performance: 1603.486 0.015 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313497,9 +313879,9 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 190.1 +84: Time: 0.002 0.001 190.3 84: (ns/day) (hour/ns) -84: Performance: 1527.546 0.016 +84: Performance: 1492.573 0.016 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file @@ -313558,9 +313940,9 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 190.3 +84: Time: 0.002 0.001 189.5 84: (ns/day) (hour/ns) -84: Performance: 1446.319 0.017 +84: Performance: 1508.655 0.016 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file @@ -313590,8 +313972,6 @@ 84: 84: 84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -313601,6 +313981,8 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -313619,14 +314001,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 186.7 +84: Time: 0.002 0.001 189.8 84: (ns/day) (hour/ns) -84: Performance: 1528.115 0.016 +84: Performance: 1477.006 0.016 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (836 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (838 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -313646,14 +314028,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -313663,6 +314037,14 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -313681,9 +314063,9 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 192.3 +84: Time: 0.002 0.001 192.2 84: (ns/day) (hour/ns) -84: Performance: 1298.060 0.018 +84: Performance: 1211.761 0.020 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313702,14 +314084,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -313718,6 +314092,14 @@ 84: 84: There were 3 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -313733,18 +314115,18 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 8 % of the run time was spent communicating energies, +84: NOTE: 7 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 191.6 +84: Time: 0.002 0.001 191.1 84: (ns/day) (hour/ns) -84: Performance: 1490.586 0.016 +84: Performance: 1410.070 0.017 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313797,14 +314179,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 190.6 +84: Time: 0.002 0.001 190.8 84: (ns/day) (hour/ns) -84: Performance: 1647.878 0.015 +84: Performance: 1486.092 0.016 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313821,6 +314203,7 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -313831,7 +314214,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -313858,13 +314240,13 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 190.4 +84: Time: 0.002 0.001 188.4 84: (ns/day) (hour/ns) -84: Performance: 1576.406 0.015 +84: Performance: 1470.660 0.016 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313884,6 +314266,12 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -313894,12 +314282,6 @@ 84: 84: This run will generate roughly 0 Mb of data 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -313919,9 +314301,9 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 190.3 +84: Time: 0.002 0.001 190.4 84: (ns/day) (hour/ns) -84: Performance: 1460.202 0.016 +84: Performance: 1441.580 0.017 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file @@ -313945,12 +314327,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -313961,6 +314337,12 @@ 84: 84: This run will generate roughly 0 Mb of data 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -313976,18 +314358,18 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 7 % of the run time was spent communicating energies, +84: NOTE: 9 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) 84: Time: 0.002 0.001 190.5 84: (ns/day) (hour/ns) -84: Performance: 1475.415 0.016 +84: Performance: 1433.696 0.017 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (832 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (846 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -314005,6 +314387,16 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -314018,16 +314410,6 @@ 84: 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: 84: There were 4 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -314045,18 +314427,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.8%. -84: The balanceable part of the MD step is 60%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.5%. +84: Average load imbalance: 1.4%. +84: The balanceable part of the MD step is 59%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.8%. 84: 84: 84: NOTE: 9 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.002 188.2 +84: Time: 0.003 0.002 187.5 84: (ns/day) (hour/ns) -84: Performance: 896.673 0.027 +84: Performance: 851.970 0.028 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314080,6 +314462,12 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -314090,12 +314478,6 @@ 84: 84: This run will generate roughly 0 Mb of data 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: There were 4 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -314113,23 +314495,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.0%. +84: Average load imbalance: 1.9%. 84: The balanceable part of the MD step is 61%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Part of the total run time spent waiting due to load imbalance: 1.1%. 84: 84: 84: NOTE: 10 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.001 187.8 +84: Time: 0.003 0.001 187.6 84: (ns/day) (hour/ns) -84: Performance: 1033.223 0.023 -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +84: Performance: 1036.178 0.023 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314160,13 +314542,13 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: -84: This run will generate roughly 0 Mb of data 84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: COM removal frequency is set to (5). @@ -314202,14 +314584,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 185.2 +84: Time: 0.002 0.001 186.2 84: (ns/day) (hour/ns) -84: Performance: 1168.328 0.021 +84: Performance: 1148.936 0.021 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314233,12 +314615,22 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. @@ -314248,16 +314640,6 @@ 84: 84: 84: There were 5 NOTEs -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314274,15 +314656,15 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.6%. -84: The balanceable part of the MD step is 46%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.3%. +84: Average load imbalance: 0.9%. +84: The balanceable part of the MD step is 48%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 185.4 +84: Time: 0.002 0.001 185.2 84: (ns/day) (hour/ns) -84: Performance: 1108.619 0.022 +84: Performance: 1167.664 0.021 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -314311,6 +314693,16 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314326,16 +314718,6 @@ 84: 84: 84: There were 5 NOTEs -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314352,19 +314734,17 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.4%. -84: The balanceable part of the MD step is 44%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.2%. -84: +84: Average load imbalance: 0.9%. +84: The balanceable part of the MD step is 48%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: -84: NOTE: 14 % of the run time was spent in domain decomposition, -84: 3 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.001 186.9 +84: Time: 0.002 0.001 185.2 84: (ns/day) (hour/ns) -84: Performance: 1024.205 0.023 +84: Performance: 1147.545 0.021 +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -314378,8 +314758,6 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 84: @@ -314434,20 +314812,20 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.0%. -84: The balanceable part of the MD step is 47%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.9%. +84: Average load imbalance: 1.1%. +84: The balanceable part of the MD step is 46%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 185.2 +84: Time: 0.002 0.001 185.5 84: (ns/day) (hour/ns) -84: Performance: 1119.294 0.021 +84: Performance: 1112.523 0.022 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (836 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (825 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -314472,6 +314850,14 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -314481,14 +314867,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314505,18 +314883,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.1%. -84: The balanceable part of the MD step is 59%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 1.3%. +84: The balanceable part of the MD step is 60%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.8%. 84: 84: 84: NOTE: 9 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.002 188.1 +84: Time: 0.003 0.002 188.3 84: (ns/day) (hour/ns) -84: Performance: 880.022 0.027 +84: Performance: 871.309 0.028 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314540,14 +314918,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -314557,6 +314927,14 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314573,23 +314951,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.9%. +84: Average load imbalance: 2.0%. 84: The balanceable part of the MD step is 60%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Part of the total run time spent waiting due to load imbalance: 1.2%. 84: 84: 84: NOTE: 10 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.001 188.1 +84: Time: 0.003 0.001 188.0 84: (ns/day) (hour/ns) -84: Performance: 1003.517 0.024 +84: Performance: 980.830 0.024 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314599,8 +314977,8 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: -84: Generating 1-4 interactions: fudge = 0.5 84: Generated 330891 of the 330891 non-bonded parameter combinations +84: Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: @@ -314645,23 +315023,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.9%. +84: Average load imbalance: 1.5%. 84: The balanceable part of the MD step is 56%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.5%. +84: Part of the total run time spent waiting due to load imbalance: 0.8%. 84: 84: 84: NOTE: 10 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.001 186.0 +84: Time: 0.003 0.001 186.7 84: (ns/day) (hour/ns) -84: Performance: 1065.847 0.023 +84: Performance: 1044.434 0.023 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314678,12 +315056,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -84: NVE simulation: will use the initial temperature of 398.997 K for -84: determining the Verlet buffer size -84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: @@ -314694,6 +315066,12 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +84: NVE simulation: will use the initial temperature of 398.997 K for +84: determining the Verlet buffer size +84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -314718,18 +315096,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.6%. -84: The balanceable part of the MD step is 56%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.3%. +84: Average load imbalance: 1.0%. +84: The balanceable part of the MD step is 50%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: -84: NOTE: 11 % of the run time was spent communicating energies, +84: NOTE: 9 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.002 187.0 +84: Time: 0.003 0.001 186.7 84: (ns/day) (hour/ns) -84: Performance: 977.329 0.025 +84: Performance: 1007.703 0.024 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file @@ -314758,6 +315136,14 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -314766,15 +315152,7 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 4 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314791,8 +315169,8 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.0%. -84: The balanceable part of the MD step is 54%, load imbalance is computed from this. +84: Average load imbalance: 1.1%. +84: The balanceable part of the MD step is 55%, load imbalance is computed from this. 84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: 84: @@ -314800,9 +315178,9 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.001 186.4 +84: Time: 0.003 0.001 186.3 84: (ns/day) (hour/ns) -84: Performance: 1002.946 0.024 +84: Performance: 1021.912 0.023 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file @@ -314824,6 +315202,12 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +84: NVE simulation: will use the initial temperature of 398.997 K for +84: determining the Verlet buffer size +84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: @@ -314834,12 +315218,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -84: NVE simulation: will use the initial temperature of 398.997 K for -84: determining the Verlet buffer size -84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -314864,8 +315242,8 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.8%. -84: The balanceable part of the MD step is 56%, load imbalance is computed from this. +84: Average load imbalance: 0.7%. +84: The balanceable part of the MD step is 52%, load imbalance is computed from this. 84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: 84: @@ -314873,14 +315251,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.001 185.7 +84: Time: 0.003 0.002 186.3 84: (ns/day) (hour/ns) -84: Performance: 1042.666 0.023 -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +84: Performance: 958.176 0.025 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (834 ms) +84: eriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (816 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -314906,6 +315284,8 @@ 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -314915,8 +315295,6 @@ 84: 84: 84: There were 3 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -314935,9 +315313,9 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.002 186.5 +84: Time: 0.003 0.002 186.6 84: (ns/day) (hour/ns) -84: Performance: 913.764 0.026 +84: Performance: 887.438 0.027 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314954,15 +315332,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -314973,6 +315342,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -314991,14 +315369,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.001 186.0 +84: Time: 0.003 0.001 186.4 84: (ns/day) (hour/ns) -84: Performance: 1030.027 0.023 +84: Performance: 989.892 0.024 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315055,18 +315433,18 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 7 % of the run time was spent communicating energies, +84: NOTE: 6 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 184.1 +84: Time: 0.002 0.001 184.9 84: (ns/day) (hour/ns) -84: Performance: 1100.401 0.022 +84: Performance: 1104.643 0.022 +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315083,10 +315461,7 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -84: You are using a plain Coulomb cut-off, which might 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315094,9 +315469,10 @@ 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: This run will generate roughly 0 Mb of data -84: produce artifacts. +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: @@ -315110,6 +315486,8 @@ 84: 84: 84: There were 4 NOTEs +84: +84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -315128,9 +315506,9 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.001 184.4 +84: Time: 0.003 0.001 183.5 84: (ns/day) (hour/ns) -84: Performance: 1095.996 0.022 +84: Performance: 1045.941 0.023 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file @@ -315199,7 +315577,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.003 0.001 184.4 84: (ns/day) (hour/ns) -84: Performance: 1082.991 0.022 +84: Performance: 1049.416 0.023 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file @@ -315215,12 +315593,13 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Generating 1-4 interactions: fudge = 0.5 84: Generated 330891 of the 330891 non-bonded parameter combinations +84: Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -315231,7 +315610,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -315266,14 +315644,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.001 184.5 +84: Time: 0.003 0.001 181.9 84: (ns/day) (hour/ns) -84: Performance: 1075.617 0.022 +84: Performance: 1038.098 0.023 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (831 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (837 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -315291,7 +315669,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -315301,6 +315678,9 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -315308,8 +315688,6 @@ 84: 84: 84: There were 3 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -315328,9 +315706,9 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.002 185.4 +84: Time: 0.003 0.002 185.9 84: (ns/day) (hour/ns) -84: Performance: 856.888 0.028 +84: Performance: 825.651 0.029 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315341,20 +315719,14 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: -84: Generating 1-4 interactions: fudge = 0.5 84: Generated 330891 of the 330891 non-bonded parameter combinations +84: Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315363,6 +315735,12 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: This run will generate roughly 0 Mb of data 84: 84: There were 3 NOTEs @@ -315380,18 +315758,18 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 9 % of the run time was spent communicating energies, +84: NOTE: 8 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.001 186.0 +84: Time: 0.003 0.002 185.7 84: (ns/day) (hour/ns) -84: Performance: 1001.234 0.024 +84: Performance: 941.483 0.025 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315427,9 +315805,7 @@ 84: 84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 +84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: 84: Using 2 MPI processes 84: @@ -315446,12 +315822,14 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.001 185.7 +84: Time: 0.003 0.001 185.5 84: (ns/day) (hour/ns) -84: Performance: 1066.954 0.022 +84: Performance: 1040.026 0.023 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315462,14 +315840,20 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Generating 1-4 interactions: fudge = 0.5 84: Generated 330891 of the 330891 non-bonded parameter combinations +84: Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315480,12 +315864,6 @@ 84: 84: This run will generate roughly 0 Mb of data 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 @@ -315501,17 +315879,17 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 10 % of the run time was spent communicating energies, +84: NOTE: 8 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.001 185.4 +84: Time: 0.003 0.001 184.5 84: (ns/day) (hour/ns) -84: Performance: 1014.173 0.024 +84: Performance: 986.484 0.024 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315529,6 +315907,7 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: @@ -315537,7 +315916,6 @@ 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -315562,16 +315940,16 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 9 % of the run time was spent communicating energies, +84: NOTE: 8 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.001 184.3 +84: Time: 0.003 0.001 183.8 84: (ns/day) (hour/ns) -84: Performance: 1015.929 0.024 -84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: Performance: 981.377 0.024 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -315592,6 +315970,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315600,15 +315986,7 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.877 84: @@ -315627,18 +316005,18 @@ 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.001 185.5 +84: Time: 0.003 0.002 184.7 84: (ns/day) (hour/ns) -84: Performance: 1010.347 0.024 +84: Performance: 959.519 0.025 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (831 ms) -84: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10895 ms total) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (832 ms) +84: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10876 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 13 tests from 1 test suite ran. (10903 ms total) +84: [==========] 13 tests from 1 test suite ran. (10887 ms total) 84: [ PASSED ] 13 tests. 84/91 Test #84: MdrunCoordinationConstraintsTests2Ranks ...... Passed 11.10 sec test 85 @@ -315694,7 +316072,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -1073876993 +85: Setting the LD random seed to 1607874045 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -315733,12 +316111,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.178 0.089 199.8 +85: Time: 0.095 0.047 199.8 85: (ns/day) (hour/ns) -85: Performance: 20.310 1.182 +85: Performance: 38.247 0.627 85: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9899 ms) +85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9838 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -315783,7 +316161,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -92265 +85: Setting the LD random seed to -4540425 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -315822,11 +316200,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.179 0.089 199.8 +85: Time: 0.091 0.046 199.8 85: (ns/day) (hour/ns) -85: Performance: 20.298 1.182 +85: Performance: 39.669 0.605 85: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (213 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (118 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -315879,7 +316257,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to 1473639963 +85: Setting the LD random seed to -673514249 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -315918,11 +316296,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.070 0.035 199.7 +85: Time: 0.069 0.035 199.7 85: (ns/day) (hour/ns) -85: Performance: 51.513 0.466 +85: Performance: 52.501 0.457 85: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (139 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (107 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -315961,7 +316339,7 @@ 85: neutralize your system with counter ions, possibly in combination with a 85: physiological salt concentration. 85: -85: Setting the LD random seed to -1074794578 +85: Setting the LD random seed to -71304321 85: 85: Generated 171 of the 171 non-bonded parameter combinations 85: @@ -316044,11 +316422,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.049 0.025 199.6 +85: Time: 0.056 0.028 199.6 85: (ns/day) (hour/ns) -85: Performance: 74.009 0.324 +85: Performance: 64.844 0.370 85: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12278 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12255 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -316101,7 +316479,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to 1333362154 +85: Setting the LD random seed to -538444225 85: 85: Generated 190 of the 190 non-bonded parameter combinations 85: @@ -316149,11 +316527,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.043 0.022 199.6 +85: Time: 0.078 0.039 199.7 85: (ns/day) (hour/ns) -85: Performance: 84.176 0.285 +85: Performance: 46.455 0.517 85: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (36 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (54 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -316203,7 +316581,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 100 steps, 0.1 ps. -85: Setting the LD random seed to -218194177 +85: Setting the LD random seed to 2030028797 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -316242,11 +316620,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.286 0.143 199.9 +85: Time: 0.264 0.132 199.9 85: (ns/day) (hour/ns) -85: Performance: 60.934 0.394 +85: Performance: 66.067 0.363 85: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (217 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (207 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -316326,7 +316704,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -1349723201 +85: Setting the LD random seed to -453652881 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -316363,11 +316741,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.071 0.036 199.7 +85: Time: 0.119 0.060 199.8 85: (ns/day) (hour/ns) -85: Performance: 50.691 0.473 +85: Performance: 30.487 0.787 85: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (112 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (132 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -316453,7 +316831,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -1253851137 +85: Setting the LD random seed to -10757381 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -316490,11 +316868,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.070 0.035 199.7 +85: Time: 0.088 0.044 199.7 85: (ns/day) (hour/ns) -85: Performance: 51.500 0.466 +85: Performance: 41.017 0.585 85: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (107 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (118 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -316534,7 +316912,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to 2138552793 +85: Setting the LD random seed to -536891779 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -316571,11 +316949,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 199.2 +85: Time: 0.024 0.012 199.1 85: (ns/day) (hour/ns) -85: Performance: 153.709 0.156 +85: Performance: 152.670 0.157 85: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (81 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (88 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -316613,11 +316991,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.037 0.019 199.4 +85: Time: 0.042 0.021 198.9 85: (ns/day) (hour/ns) -85: Performance: 97.894 0.245 +85: Performance: 85.528 0.281 85: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -84021765 +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -1347233794 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -316650,7 +317028,7 @@ 85: Estimate for the relative computational load of the PME mesh part: 0.90 85: 85: This run will generate roughly 0 Mb of data -85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (89 ms) +85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (94 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -316698,7 +317076,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -805470253 +85: Setting the LD random seed to -537171977 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -316735,11 +317113,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.086 0.043 199.8 +85: Time: 0.081 0.040 199.8 85: (ns/day) (hour/ns) -85: Performance: 41.950 0.572 +85: Performance: 44.814 0.536 85: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (115 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (150 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -316787,7 +317165,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to 1580392446 +85: Setting the LD random seed to -2204417 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -316823,22 +317201,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 0 % of the run time was spent in domain decomposition, -85: 27 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.092 0.046 199.6 +85: Time: 0.022 0.011 198.9 85: (ns/day) (hour/ns) -85: Performance: 39.474 0.608 +85: Performance: 161.365 0.149 85: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (120 ms) -85: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23412 ms total) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (79 ms) +85: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23246 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 12 tests from 1 test suite ran. (23422 ms total) +85: [==========] 12 tests from 1 test suite ran. (23256 ms total) 85: [ PASSED ] 12 tests. -85/91 Test #85: MdrunFEPTests ................................ Passed 23.63 sec +85/91 Test #85: MdrunFEPTests ................................ Passed 23.45 sec test 86 Start 86: MdrunPullTests @@ -316898,11 +317272,11 @@ 86: you might want to increase nstlist (this has no effect on accuracy) 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.037 0.019 199.5 +86: Time: 0.036 0.018 199.5 86: (ns/day) (hour/ns) -86: Performance: 97.015 0.247 +86: Performance: 100.324 0.239 86: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (203 ms) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (194 ms) 86: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 86: Generating 1-4 interactions: fudge = 0.5 86: Pull group 1 'r_1' has 3 atoms @@ -316949,15 +317323,15 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 15 % of the run time was spent in pair search, +86: NOTE: 18 % of the run time was spent in pair search, 86: you might want to increase nstlist (this has no effect on accuracy) 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.010 199.1 +86: Time: 0.035 0.018 199.5 86: (ns/day) (hour/ns) -86: Performance: 175.022 0.137 +86: Performance: 102.966 0.233 86: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (166 ms) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (164 ms) 86: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 86: Generating 1-4 interactions: fudge = 0.5 86: Pull group 1 'r_1' has 3 atoms @@ -317011,11 +317385,11 @@ 86: you might want to increase nstlist (this has no effect on accuracy) 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.037 0.018 199.5 +86: Time: 0.031 0.016 199.4 86: (ns/day) (hour/ns) -86: Performance: 99.022 0.242 +86: Performance: 116.930 0.205 86: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (156 ms) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (158 ms) 86: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 86: Generating 1-4 interactions: fudge = 0.5 86: Pull group 1 'r_1' has 3 atoms @@ -317064,21 +317438,21 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 15 % of the run time was spent in pair search, +86: NOTE: 17 % of the run time was spent in pair search, 86: you might want to increase nstlist (this has no effect on accuracy) 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.039 0.020 199.4 +86: Time: 0.037 0.019 199.4 86: (ns/day) (hour/ns) -86: Performance: 92.459 0.260 +86: Performance: 97.071 0.247 86: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (159 ms) -86: [----------] 4 tests from PullTest/PullIntegrationTest (685 ms total) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (164 ms) +86: [----------] 4 tests from PullTest/PullIntegrationTest (682 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 4 tests from 1 test suite ran. (694 ms total) +86: [==========] 4 tests from 1 test suite ran. (689 ms total) 86: [ PASSED ] 4 tests. -86/91 Test #86: MdrunPullTests ............................... Passed 0.88 sec +86/91 Test #86: MdrunPullTests ............................... Passed 0.87 sec test 87 Start 87: MdrunRotationTests @@ -317121,7 +317495,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -439930881 +87: Setting the LD random seed to -952849 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -317138,13 +317512,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.006 0.003 196.3 +87: Time: 0.006 0.003 195.5 87: (ns/day) (hour/ns) -87: Performance: 1500.451 0.016 +87: Performance: 1402.827 0.017 87: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (12 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (17 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 87: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -317177,7 +317551,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -705460361 +87: Setting the LD random seed to -156963 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -317194,13 +317568,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.4 +87: Time: 0.003 0.001 191.6 87: (ns/day) (hour/ns) -87: Performance: 3550.145 0.007 +87: Performance: 3225.085 0.007 87: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (8 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (11 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 87: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -317233,7 +317607,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1619824769 +87: Setting the LD random seed to -325326105 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -317250,13 +317624,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 194.2 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 2934.772 0.008 +87: Performance: 3820.797 0.006 87: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (8 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (9 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 87: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -317289,7 +317663,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -41965910 +87: Setting the LD random seed to -4326403 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -317306,13 +317680,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.2 +87: Time: 0.002 0.001 192.3 87: (ns/day) (hour/ns) -87: Performance: 4158.943 0.006 +87: Performance: 3637.168 0.007 87: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (7 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (9 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 87: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -317345,7 +317719,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1916825793 +87: Setting the LD random seed to -85593357 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -317364,11 +317738,11 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 192.1 87: (ns/day) (hour/ns) -87: Performance: 5007.752 0.005 +87: Performance: 4324.041 0.006 87: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (6 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (8 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 87: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -317401,7 +317775,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -284357149 +87: Setting the LD random seed to -276909185 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -317418,9 +317792,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.5 +87: Time: 0.002 0.001 192.2 87: (ns/day) (hour/ns) -87: Performance: 4613.016 0.005 +87: Performance: 4441.237 0.005 87: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -317457,7 +317831,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1230247045 +87: Setting the LD random seed to -94470147 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -317474,13 +317848,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.2 +87: Time: 0.002 0.001 192.7 87: (ns/day) (hour/ns) -87: Performance: 4968.144 0.005 +87: Performance: 4547.338 0.005 87: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (6 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (7 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 87: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -317513,7 +317887,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -638895497 +87: Setting the LD random seed to -866141223 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -317530,9 +317904,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 192.1 +87: Time: 0.002 0.001 192.4 87: (ns/day) (hour/ns) -87: Performance: 6114.266 0.004 +87: Performance: 4825.651 0.005 87: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -317569,7 +317943,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to 1868004543 +87: Setting the LD random seed to -303039489 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -317586,9 +317960,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 195.6 +87: Time: 0.004 0.002 196.1 87: (ns/day) (hour/ns) -87: Performance: 2589.196 0.009 +87: Performance: 2241.219 0.011 87: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -317625,7 +317999,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -19679365 +87: Setting the LD random seed to 1064828904 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -317642,13 +318016,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 195.6 +87: Time: 0.004 0.002 196.5 87: (ns/day) (hour/ns) -87: Performance: 2723.539 0.009 +87: Performance: 2086.840 0.012 87: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (11 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (7 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 87: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -317681,7 +318055,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -201359745 +87: Setting the LD random seed to -478576769 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -317698,13 +318072,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 195.9 +87: Time: 0.004 0.002 196.2 87: (ns/day) (hour/ns) -87: Performance: 2524.674 0.010 +87: Performance: 2402.367 0.010 87: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (12 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (6 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 87: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -317737,7 +318111,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to 1564465023 +87: Setting the LD random seed to 653760767 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -317754,19 +318128,19 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.4 +87: Time: 0.004 0.002 196.5 87: (ns/day) (hour/ns) -87: Performance: 1168.703 0.021 +87: Performance: 2160.533 0.011 87: Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (10 ms) -87: [----------] 12 tests from RotationWorks/RotationTest (105 ms total) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (7 ms) +87: [----------] 12 tests from RotationWorks/RotationTest (108 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 12 tests from 1 test suite ran. (112 ms total) +87: [==========] 12 tests from 1 test suite ran. (117 ms total) 87: [ PASSED ] 12 tests. -87/91 Test #87: MdrunRotationTests ........................... Passed 0.29 sec +87/91 Test #87: MdrunRotationTests ........................... Passed 0.32 sec test 88 Start 88: MdrunSimulatorComparison @@ -317779,7 +318153,7 @@ 88: 88: YOU HAVE 82 DISABLED TESTS 88: -88/91 Test #88: MdrunSimulatorComparison ..................... Passed 0.19 sec +88/91 Test #88: MdrunSimulatorComparison ..................... Passed 0.20 sec test 89 Start 89: MdrunVirtualSiteTests @@ -317806,10 +318180,6 @@ 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 89: @@ -317824,9 +318194,13 @@ 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -317845,35 +318219,29 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 24.7%. -89: The balanceable part of the MD step is 30%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 7.4%. -89: -89: NOTE: 7.4 % of the available CPU time was lost due to load imbalance -89: in the domain decomposition. -89: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -89: You can also consider manually changing the decomposition (option -dd); -89: e.g. by using fewer domains along the box dimension in which there is -89: considerable inhomogeneity in the simulated system. +89: Average load imbalance: 7.3%. +89: The balanceable part of the MD step is 42%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 3.0%. 89: -89: NOTE: 42 % of the run time was spent communicating energies, +89: +89: NOTE: 39 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.006 0.003 195.0 +89: Time: 0.006 0.003 194.5 89: (ns/day) (hour/ns) -89: Performance: 244.416 0.098 +89: Performance: 273.994 0.088 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading virtual site types... -89: trr version: GMX_trn_file (single precision) 89: Reading virtual site types... +89: trr version: GMX_trn_file (single precision) 89: 89: trr version: GMX_trn_file (single precision) 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (14 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (13 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -317903,9 +318271,9 @@ 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -317924,34 +318292,28 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 18.9%. -89: The balanceable part of the MD step is 36%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 6.9%. -89: -89: NOTE: 6.9 % of the available CPU time was lost due to load imbalance -89: in the domain decomposition. -89: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -89: You can also consider manually changing the decomposition (option -dd); -89: e.g. by using fewer domains along the box dimension in which there is -89: considerable inhomogeneity in the simulated system. +89: Average load imbalance: 7.6%. +89: The balanceable part of the MD step is 28%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 2.1%. 89: -89: NOTE: 33 % of the run time was spent communicating energies, +89: +89: NOTE: 31 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.002 191.1 +89: Time: 0.003 0.001 190.3 89: (ns/day) (hour/ns) -89: Performance: 476.722 0.050 -89: Reading virtual site types... -89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (9 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 +89: Performance: 521.130 0.046 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading virtual site types... +89: Reading virtual site types... +89: 89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (9 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317975,8 +318337,6 @@ 89: buffer of 10%. Check your energy drift! 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -317984,6 +318344,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -318002,32 +318364,26 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 11.7%. -89: The balanceable part of the MD step is 44%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 5.1%. -89: -89: NOTE: 5.1 % of the available CPU time was lost due to load imbalance -89: in the domain decomposition. -89: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -89: You can also consider manually changing the decomposition (option -dd); -89: e.g. by using fewer domains along the box dimension in which there is -89: considerable inhomogeneity in the simulated system. +89: Average load imbalance: 7.3%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 2.8%. +89: +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: -89: NOTE: 26 % of the run time was spent communicating energies, +89: NOTE: 34 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.002 157.8 +89: Time: 0.003 0.002 191.7 89: (ns/day) (hour/ns) -89: Performance: 499.654 0.048 +89: Performance: 488.576 0.049 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading virtual site types... -89: Reading virtual site types... 89: 89: +89: Reading virtual site types... +89: Reading virtual site types... 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (8 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 89: @@ -318055,21 +318411,21 @@ 89: error significantly. 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -318085,23 +318441,23 @@ 89: 8 steps, 0.0 ps. 89: 89: Writing final coordinates. +89: Reading virtual site types... +89: Reading virtual site types... +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: -89: NOTE: 30 % of the run time was spent communicating energies, +89: NOTE: 32 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.0 +89: Time: 0.002 0.001 187.7 89: (ns/day) (hour/ns) -89: Performance: 842.980 0.028 -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Performance: 791.912 0.030 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading virtual site types... -89: Reading virtual site types... 89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (12 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (13 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -318134,6 +318490,8 @@ 89: 89: 89: +89: There were 4 NOTEs +89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -318141,8 +318499,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -318163,16 +318519,16 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 187.3 +89: Time: 0.002 0.001 187.6 89: (ns/day) (hour/ns) -89: Performance: 867.072 0.028 -89: Reading virtual site types... -89: Reading virtual site types... +89: Performance: 838.106 0.029 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading virtual site types... +89: Reading virtual site types... +89: 89: 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (12 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 @@ -318191,9 +318547,17 @@ 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: Number of degrees of freedom in T-Coupling group System is 45.00 +89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to @@ -318207,14 +318571,6 @@ 89: 89: 89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -318232,13 +318588,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 29 % of the run time was spent communicating energies, +89: NOTE: 32 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.5 +89: Time: 0.002 0.001 187.1 89: (ns/day) (hour/ns) -89: Performance: 793.647 0.030 +89: Performance: 878.753 0.027 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -318247,7 +318603,7 @@ 89: Reading virtual site types... 89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (10 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (11 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -318273,26 +318629,26 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the 89: error significantly. 89: -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: There were 5 NOTEs 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -318309,23 +318665,23 @@ 89: 8 steps, 0.0 ps. 89: 89: Writing final coordinates. +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: -89: NOTE: 31 % of the run time was spent communicating energies, +89: +89: NOTE: 30 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.5 +89: Time: 0.002 0.001 188.4 89: (ns/day) (hour/ns) -89: Performance: 949.626 0.025 -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Performance: 814.762 0.029 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: 89: Reading virtual site types... 89: Reading virtual site types... -89: -89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (9 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (10 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -318357,18 +318713,18 @@ 89: error significantly. 89: 89: -89: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: +89: NOTE 5 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: 89: This run will generate roughly 0 Mb of data 89: 89: There were 5 NOTEs @@ -318388,13 +318744,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 29 % of the run time was spent communicating energies, +89: NOTE: 31 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.2 +89: Time: 0.002 0.001 187.5 89: (ns/day) (hour/ns) -89: Performance: 939.640 0.026 +89: Performance: 940.724 0.026 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -318429,6 +318785,14 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -318442,14 +318806,6 @@ 89: 89: 89: There were 5 NOTEs -89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -318470,15 +318826,15 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.001 0.001 187.6 +89: Time: 0.002 0.001 187.6 89: (ns/day) (hour/ns) -89: Performance: 989.680 0.024 -89: Reading virtual site types... -89: Reading virtual site types... +89: Performance: 942.900 0.025 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading virtual site types... +89: Reading virtual site types... 89: 89: 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (9 ms) @@ -318533,18 +318889,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 7.3%. -89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 3.0%. +89: Average load imbalance: 5.3%. +89: The balanceable part of the MD step is 37%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 2.0%. 89: 89: 89: NOTE: 29 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.2 +89: Time: 0.002 0.001 190.0 89: (ns/day) (hour/ns) -89: Performance: 890.266 0.027 +89: Performance: 810.610 0.030 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -318604,22 +318960,22 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 7.1%. -89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 3.0%. +89: Average load imbalance: 5.2%. +89: The balanceable part of the MD step is 43%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 2.2%. 89: 89: 89: NOTE: 30 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.3 +89: Time: 0.002 0.001 189.4 89: (ns/day) (hour/ns) -89: Performance: 879.938 0.027 +89: Performance: 831.801 0.029 +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: ectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading virtual site types... 89: Reading virtual site types... 89: @@ -318639,22 +318995,14 @@ 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 3 of the 6 non-bonded parameter combinations -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -318668,6 +319016,14 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -318684,21 +319040,21 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 31 % of the run time was spent communicating energies, +89: NOTE: 40 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.8 +89: Time: 0.002 0.001 190.8 89: (ns/day) (hour/ns) -89: Performance: 964.938 0.025 +89: Performance: 773.415 0.031 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading virtual site types... -89: Reading virtual site types... +89: ectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: 89: +89: Reading virtual site types... +89: Reading virtual site types... 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (9 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 89: @@ -318726,6 +319082,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -318738,8 +319096,6 @@ 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -318757,27 +319113,26 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 31 % of the run time was spent communicating energies, +89: NOTE: 32 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.9 +89: Time: 0.002 0.001 189.0 89: (ns/day) (hour/ns) -89: Performance: 911.285 0.026 +89: Performance: 859.644 0.028 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading virtual site types... 89: Reading virtual site types... +89: +89: 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (9 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 89: -89: -89: Generated 3 of the 6 non-bonded parameter combinations -89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318787,6 +319142,7 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: +89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: @@ -318801,6 +319157,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -318814,8 +319172,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -318832,13 +319188,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 30 % of the run time was spent communicating energies, +89: NOTE: 33 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.9 +89: Time: 0.002 0.001 191.9 89: (ns/day) (hour/ns) -89: Performance: 869.151 0.028 +89: Performance: 677.360 0.035 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -318880,8 +319236,6 @@ 89: 89: 89: -89: There were 4 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -318889,6 +319243,8 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -318905,21 +319261,21 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 30 % of the run time was spent communicating energies, +89: NOTE: 29 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.3 +89: Time: 0.002 0.001 189.4 89: (ns/day) (hour/ns) -89: Performance: 881.484 0.027 +89: Performance: 791.720 0.030 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading virtual site types... -89: Reading virtual site types... 89: 89: +89: Reading virtual site types... +89: Reading virtual site types... 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (9 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) @@ -318943,6 +319299,14 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -318956,14 +319320,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -318980,13 +319336,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 30 % of the run time was spent communicating energies, +89: NOTE: 31 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.001 0.001 189.5 +89: Time: 0.002 0.001 190.0 89: (ns/day) (hour/ns) -89: Performance: 1013.043 0.024 +89: Performance: 905.592 0.027 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) @@ -319057,20 +319413,20 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.0 +89: Time: 0.002 0.001 189.2 89: (ns/day) (hour/ns) -89: Performance: 979.427 0.025 +89: Performance: 892.581 0.027 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading virtual site types... 89: Reading virtual site types... -89: -89: 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (9 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 89: +89: +89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319089,6 +319445,14 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -319102,14 +319466,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -319125,16 +319481,16 @@ 89: 8 steps, 0.0 ps. 89: 89: Writing final coordinates. -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: -89: NOTE: 36 % of the run time was spent communicating energies, +89: NOTE: 30 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.9 +89: Time: 0.002 0.001 176.6 89: (ns/day) (hour/ns) -89: Performance: 889.174 0.027 +89: Performance: 859.191 0.028 +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading virtual site types... @@ -319166,14 +319522,8 @@ 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -319188,6 +319538,12 @@ 89: 89: There were 4 NOTEs 89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm @@ -319206,24 +319562,28 @@ 89: 89: Using 1 OpenMP thread per MPI process 89: -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: 89: starting mdrun 'Virtual sites test system in vacuo' 89: 8 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: -89: NOTE: 29 % of the run time was spent communicating energies, +89: NOTE: 30 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.001 0.001 189.5 +89: Time: 0.002 0.001 189.6 89: (ns/day) (hour/ns) -89: Performance: 982.525 0.024 +89: Performance: 927.482 0.026 +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading virtual site types... +89: Reading virtual site types... +89: 89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (12 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319234,11 +319594,8 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Reading virtual site types... -89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (12 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 89: Generated 3 of the 6 non-bonded parameter combinations +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: @@ -319253,7 +319610,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to @@ -319279,13 +319635,6 @@ 89: 89: Using 1 OpenMP thread per MPI process 89: -89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (13 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 -89: Reading virtual site types... -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: 89: starting mdrun 'Virtual sites test system in vacuo' 89: 8 steps, 0.0 ps. 89: @@ -319295,17 +319644,35 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.1 +89: Time: 0.002 0.001 181.3 89: (ns/day) (hour/ns) -89: Performance: 965.224 0.025 +89: Performance: 869.847 0.028 +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading virtual site types... +89: Reading virtual site types... +89: +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (13 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 +89: +89: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: +89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +89: that with the Verlet scheme, nstlist has no effect on the accuracy of +89: your simulation. +89: +89: +89: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: +89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: 89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: @@ -319317,17 +319684,6 @@ 89: 89: This run will generate roughly 0 Mb of data 89: -89: NOTE 1 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: -89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -89: that with the Verlet scheme, nstlist has no effect on the accuracy of -89: your simulation. -89: -89: -89: NOTE 2 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: -89: Setting nstcalcenergy (100) equal to nstenergy (4) -89: -89: Number of degrees of freedom in T-Coupling group System is 45.00 -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -319360,7 +319716,18 @@ 89: NOTE: 30 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: +89: Core t (s) Wall t (s) (%) +89: Time: 0.002 0.001 188.6 +89: (ns/day) (hour/ns) +89: Performance: 922.367 0.026 +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) 89: Reading virtual site types... +89: Reading virtual site types... +89: +89: 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (13 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) @@ -319374,23 +319741,12 @@ 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -89: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (215 ms total) +89: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (222 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 37 tests from 2 test suites ran. (224 ms total) +89: [==========] 37 tests from 2 test suites ran. (231 ms total) 89: [ PASSED ] 37 tests. -89: Reading virtual site types... -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: -89: Core t (s) Wall t (s) (%) -89: Time: 0.001 0.001 188.9 -89: (ns/day) (hour/ns) -89: Performance: 984.155 0.024 -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.2-Debian_2024.2_1 (single precision) -89: -89/91 Test #89: MdrunVirtualSiteTests ........................ Passed 0.41 sec +89/91 Test #89: MdrunVirtualSiteTests ........................ Passed 0.43 sec test 90 Start 90: EnsembleHistogramPotentialPlugin.ForceCalc @@ -319409,7 +319765,7 @@ 90: [----------] Global test environment tear-down 90: [==========] 1 test from 1 test suite ran. (0 ms total) 90: [ PASSED ] 1 test. -90/91 Test #90: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.01 sec +90/91 Test #90: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.02 sec test 91 Start 91: EnsembleBoundingPotentialPlugin.ForceCalc @@ -319428,20 +319784,20 @@ 91: [----------] Global test environment tear-down 91: [==========] 1 test from 1 test suite ran. (0 ms total) 91: [ PASSED ] 1 test. -91/91 Test #91: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.01 sec +91/91 Test #91: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.03 sec 100% tests passed, 0 tests failed out of 91 Label Time Summary: -GTest = 865.89 sec*proc (87 tests) -IntegrationTest = 805.74 sec*proc (30 tests) -MpiTest = 662.97 sec*proc (23 tests) -QuickGpuTest = 97.29 sec*proc (20 tests) -SlowGpuTest = 738.46 sec*proc (14 tests) -SlowTest = 48.16 sec*proc (13 tests) -UnitTest = 12.00 sec*proc (44 tests) +GTest = 812.15 sec*proc (87 tests) +IntegrationTest = 751.15 sec*proc (30 tests) +MpiTest = 613.69 sec*proc (23 tests) +QuickGpuTest = 79.20 sec*proc (20 tests) +SlowGpuTest = 701.77 sec*proc (14 tests) +SlowTest = 48.27 sec*proc (13 tests) +UnitTest = 12.73 sec*proc (44 tests) -Total Test time (real) = 329.58 sec +Total Test time (real) = 313.94 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; \ @@ -319663,8 +320019,8 @@ -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (28.0s) --- Generating done (0.5s) +-- Configuring done (31.7s) +-- Generating done (0.6s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.2/build/documentation /usr/bin/make -j12 manual -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' @@ -319682,522 +320038,530 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/documentation 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make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/external/muparser /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.2/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/abstractoption.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include 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/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/energyterm.cpp [ 0%] Built target release-version-info -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/plots/decomp.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/plots/decomp.png make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include 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-DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/alltoall.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/gmx_arpack.cpp -cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/plots/int-mat.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch 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CMakeFiles/muparser.dir/src/muParserBase.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/muparser/src/muParserBase.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/barrier.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/plots/parsort.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/plots/parsort.png +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/legacymodules.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/lz77.c +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/p2p_send_recv.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/plots/ring.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/plots/ring.png +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/merge_sort.c +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/plots/shiftf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/plots/shiftf.png +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/bcast.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/mtf.c +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/dd-cells.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/dd-cells.png +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/p2p_wait.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +[ 0%] Built target energyanalysis /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/docs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/docs /build/reproducible-path/gromacs-2024.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/rle.c make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/external/zlib/inftrees.c make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.2/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.18.4 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2024.2/admin -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2024.2/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2024.2 -D REQUIRED_CUDA_COMPUTE_CAPABILITY=3.5 -D REQUIRED_CUDA_VERSION=11.0 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2024.2/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Vladimir Basov, Cathrine Bergh, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Joe Jordan, Carsten Kutzner, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletic, Dmitry Morozov, Julien Nabet, Szilard Pall, Andrea Pasquadibisceglie, Michele Pellegrino, Hubert Santuz, Roland Schulz, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermuehle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Paul Bauer, Herman J.C. Berendsen, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Michael Shirts, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2024.2/cmake/gmxConfigureVersionInfo.cmake -cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/plots/mdpar.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/plots/mdpar.png -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/huffmem.c -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inffast.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inffast.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inffast.c.o -c 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/build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/dev-manual/naming.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/dev-manual/naming.rst cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/dev-manual/overview.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/dev-manual/overview.rst +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/compression/tng_compress.c cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/dev-manual/reportstyle.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/dev-manual/reportstyle.rst -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/bcast.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/dev-manual/style.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/dev-manual/style.rst make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -[ 0%] Built target energyanalysis -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make 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-DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/event.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy 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-I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/programs/gmx.cpp -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ 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-I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/topology.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert 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-I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy 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-I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/sparsematrix.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/fig-02.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fig-02.png cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2020/major/highlights.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2020/major/highlights.rst cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2020/major/features.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2020/major/features.rst -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/list.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/fig-04.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fig-04.png cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2020/major/performance.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2020/major/performance.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +[ 3%] Built target linearalgebra cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2020/major/tools.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2020/major/tools.rst -cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/free1.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free1.png cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2020/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2020/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2020/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2020/major/removed-functionality.rst cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2020/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2020/major/deprecated-functionality.rst -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/type.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/f-imps.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-imps.png cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2020/major/portability.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2020/major/portability.rst +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/f-lj.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-lj.png cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2020/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2020/major/miscellaneous.rst -[ 1%] Built target linearalgebra cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2019/2019.6.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2019/2019.6.rst -cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/free2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free2.png +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2019/2019.5.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2019/2019.5.rst cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2019/2019.4.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2019/2019.4.rst cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2019/2019.3.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2019/2019.3.rst +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/f-morse.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-morse.png cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2019/2019.2.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2019/2019.2.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2019/2019.1.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2019/2019.1.rst -cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/leapfrog.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/leapfrog.png -cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/lincs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/lincs.png -[ 1%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2019/major/highlights.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2019/major/highlights.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2019/major/features.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2019/major/features.rst +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/f-pr.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-pr.png cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2019/major/performance.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2019/major/performance.rst +[ 3%] Built target scanner +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2019/major/tools.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2019/major/tools.rst -cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/maxwell.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/maxwell.png cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2019/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2019/major/bugs-fixed.rst -cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/mpmd-pme.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/mpmd-pme.png cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2019/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2019/major/removed-functionality.rst +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert 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/build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/special/plots/awh-pmfs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-pmfs.png cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2018/major/removed-features.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2018/major/removed-features.rst -[ 1%] Built target scanner -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/src/scan.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2018/major/portability.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2018/major/portability.rst +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/special/plots/awh-sampleweights.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-sampleweights.png +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/special/plots/awh-traj.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-traj.png cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2018/major/miscellaneous.rst 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-I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/release-notes/2016/2016.1.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/release-notes/2016/2016.1.rst +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && 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'/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/user-guide/floating-point.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/user-guide/floating-point.rst +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.2/docs/reference-manual/special/plots/pulldirrel.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input//reference-manual/special/plots/pulldirrel.png cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/user-guide/flow.rst /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/user-guide/flow.rst -cd 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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/plots/fp-highres.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/plots/fp-highres.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/plots/int-mat.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/plots/int-mat.pdf -[ 7%] Built target sphinx-image-conversion +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/optionsvisitor.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/plots/mdpar.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/plots/mdpar.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/plots/parsort.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/plots/parsort.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/plots/ring.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/plots/ring.pdf @@ -320228,18 +320592,16 @@ cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/flowchart.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/flowchart.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/free1.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free1.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/free2.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free2.pdf -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.2/src/external/tng_io/src/lib/md5.c -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/leapfrog.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/leapfrog.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/lincs.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/lincs.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/maxwell.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/maxwell.pdf +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/mpmd-pme.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/mpmd-pme.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/nstric.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/nstric.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/par-lincs2.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/par-lincs2.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/pbctric.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/pbctric.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/rhododec.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/rhododec.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/truncoct.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/truncoct.pdf -cd /build/reproducible-path/gromacs-2024.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserInt.cpp.o -MF CMakeFiles/muparser.dir/src/muParserInt.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserInt.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/muparser/src/muParserInt.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/algorithms/plots/verlet-drift.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/verlet-drift.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/angle.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/angle.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/bstretch.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/bstretch.pdf @@ -320247,19 +320609,19 @@ cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/dummies.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/dummies.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/f-bham.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-bham.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/fbposres.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fbposres.pdf -cd /build/reproducible-path/gromacs-2024.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserTest.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTest.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTest.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/muparser/src/muParserTest.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/f-dih.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-dih.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/f-dr.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-dr.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/fig-02.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fig-02.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/fig-04.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fig-04.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/f-imps.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-imps.pdf -cd /build/reproducible-path/gromacs-2024.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/muparser/src/muParserTokenReader.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/f-lj.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-lj.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/f-morse.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-morse.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/f-pr.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-pr.pdf -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_abf.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/f-rbs.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-rbs.pdf +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/ring-imp.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/ring-imp.pdf +[ 9%] Built target tng_io_obj +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/softcore.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/softcore.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/gapsys-sc.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/gapsys-sc.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/subst-im.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/subst-im.pdf @@ -320268,14 +320630,10 @@ cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/functions/plots/vsite-4fdn.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/vsite-4fdn.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/special/plots/awh-invN.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-invN.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/special/plots/awh-pmfs.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-pmfs.pdf -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_alb.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/special/plots/awh-sampleweights.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-sampleweights.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/special/plots/awh-traj.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-traj.pdf -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/special/plots/compelsetup.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/compelsetup.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/special/plots/dumaro.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/dumaro.pdf -[ 9%] Built target tng_io_obj -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/special/plots/dumtypes.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/dumtypes.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/special/plots/equipotential.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/equipotential.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/special/plots/field.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/field.pdf @@ -320295,35 +320653,30 @@ cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/analysis/plots/rama.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rama.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/analysis/plots/rdfO-O.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdfO-O.pdf cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.2/docs/reference-manual/analysis/plots/rdf.pdf /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdf.pdf +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvaratoms.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input-rst-timestamp.txt +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' [ 34%] Built target sphinx-input-rst +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_abf.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp.cpp -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 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-I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/options/options.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong 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/usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_symlink_library ../../lib/libmuparser.so.2.3.4 ../../lib/libmuparser.so.2 ../../lib/libmuparser.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ 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/build/reproducible-path/gromacs-2024.2/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/external/colvars/nr_jacobi.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include 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/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/transformationcoordinate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' [ 34%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include 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-I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/checkpointhelper.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/compositesimulatorelement.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/decidesimulationworkload.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include 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CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/computeglobalselement.cpp -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/constraintelement.cpp -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/reportgpuusage.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/domdechelper.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment/resourcedivision.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' [ 37%] Built target colvars_objlib @@ -320395,9 +320751,9 @@ cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/modularsimulator.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include 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/build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/nosehooverchains.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' [ 37%] Built target taskassignment -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -isystem /build/reproducible-path/gromacs-2024.2/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H 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CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/pbcutil/include 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include 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/build/reproducible-path/gromacs-2024.2/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator/pullelement.cpp @@ -320810,7 +321166,6 @@ cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS 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CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/gmx_confrms.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/compat/include 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CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/gmx_current.cpp /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/gmx_anaeig.cpp: In function 'void project(const char*, const t_topology*, PbcType, real (*)[3], const char*, const char*, const char*, const char*, const char*, int, const char*, gmx_bool, real, int, const t_atoms*, int, int*, gmx_bool, real (*)[3], int, int*, real*, const real*, real (*)[3], int*, real (**)[3], int, int*, gmx_bool, const gmx_output_env_t*)': /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/gmx_anaeig.cpp:841:24: warning: '%s' directive writing up to 4095 bytes into a region of size 4094 [-Wformat-overflow=] 841 | sprintf(c, "%%d%s", str2); /* append '%s' and extention to filename */ @@ -320856,6 +321211,7 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 32 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ +cd 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CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -c /build/reproducible-path/gromacs-2024.2/src/gromacs/gmxana/gmx_densmap.cpp At global scope: @@ -321269,17 +321625,17 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include 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/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/context.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 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-I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/gmxapi.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx -Wl,-rpath,"\$ORIGIN/../lib" ../../lib/libgromacs.so.9.0.0 -lm -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.2/build/documentation/lib +cd /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/mdsignals.cpp @@ -321288,9 +321644,9 @@ cd /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/workflow.cpp +cd /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tpr.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' [ 96%] Built target gmx -cd /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.2/src/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.2/src -I/build/reproducible-path/gromacs-2024.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.2/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.2/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi.so.0 -o ../../lib/libgmxapi.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -Wl,-rpath,"\$ORIGIN/../lib" ../../lib/libgromacs.so.9.0.0 -lm -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.2/build/documentation/lib cd /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi.so.0.4.0 ../../lib/libgmxapi.so.0 ../../lib/libgmxapi.so @@ -321360,9 +321716,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2024.2/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.2/build/documentation/docs/manual WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) /build/reproducible-path/gromacs-2024.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ @@ -356097,7 +356453,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (884 pages, 13308606 bytes). +Output written on gromacs.pdf (884 pages, 13308611 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2024.2/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) @@ -357779,7 +358135,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (893 pages, 13710405 bytes). +Output written on gromacs.pdf (893 pages, 13710411 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2024.2/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) @@ -359459,7 +359815,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (893 pages, 13710346 bytes). +Output written on gromacs.pdf (893 pages, 13710360 bytes). Transcript written on gromacs.log. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' [100%] Built target pdf @@ -359489,154 +359845,154 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/docs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/docs /build/reproducible-path/gromacs-2024.2/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/external/muparser /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.2/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -[ 1%] Built target thread_mpi -[ 1%] Built target scanner -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -[ 6%] Built target sphinx-image-conversion make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -[ 7%] Built target tng_io_obj +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs 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/build/reproducible-path/gromacs-2024.2/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.2/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 4%] Built target sphinx-image-conversion /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +[ 6%] Built target tng_io_zlib +[ 6%] Built target lmfit_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -[ 9%] Built target tng_io_zlib -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +[ 6%] Built target scanner +[ 6%] Built target release-version-info +[ 7%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +[ 7%] Built target muparser +[ 9%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 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src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/docs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/docs /build/reproducible-path/gromacs-2024.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +[ 12%] Built target linearalgebra make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -[ 9%] Built target lmfit_objlib -[ 9%] Built target energyanalysis /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +[ 12%] Built target energyanalysis +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -[ 10%] Built target muparser -[ 35%] Built target sphinx-input-rst -[ 36%] Built target gmx_objlib -[ 36%] Built target options -[ 38%] Built target colvars_objlib -[ 38%] Built target linearalgebra -[ 38%] Built target mdrun_objlib -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 12%] Built target gmx_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +[ 12%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 12%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +[ 38%] Built target sphinx-input-rst [ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' @@ -359661,17 +360017,17 @@ /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -[ 98%] Built target gmx make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +[ 98%] Built target gmx make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' @@ -359711,9 +360067,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2024.2/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.2/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) /build/reproducible-path/gromacs-2024.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' @@ -359736,195 +360092,195 @@ /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/docs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/docs /build/reproducible-path/gromacs-2024.2/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/external/muparser /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.2/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +[ 6%] Built target tng_io_obj +[ 4%] Built target sphinx-image-conversion +[ 7%] Built target tng_io_zlib +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/external/muparser /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.2/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +[ 7%] Built target scanner +[ 9%] Built target thread_mpi +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +[ 9%] Built target release-version-info +[ 9%] Built target lmfit_objlib +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 1%] Built target thread_mpi -[ 1%] Built target release-version-info -[ 1%] Built target linearalgebra -[ 3%] Built target tng_io_zlib /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -[ 7%] Built target sphinx-image-conversion +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -[ 7%] Built target scanner -[ 7%] Built target muparser -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -[ 9%] Built target tng_io_obj -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -[ 9%] Built target lmfit_objlib -[ 9%] Built target options make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs /build/reproducible-path/gromacs-2024.2/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +[ 9%] Built target muparser make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" -[ 10%] Built target energyanalysis -[ 12%] Built target colvars_objlib -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/docs /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/docs /build/reproducible-path/gromacs-2024.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +[ 9%] Built target linearalgebra +[ 9%] Built target options +[ 9%] Built target energyanalysis +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +[ 12%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.2/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2024.2/cmake/gmxConfigureVersionInfo.cmake [ 12%] Built target gmx_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen/doxygen-source-timestamp.txt +[ 12%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.2/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2024.2/cmake/gmxConfigureVersionInfo.cmake +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 37%] Built target sphinx-input-rst make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version -[ 12%] Built target mdrun_objlib -[ 12%] Built target pulling -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +[ 37%] Built target doxygen-source-timestamp +[ 37%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -[ 37%] Built target sphinx-input-rst make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -[ 37%] Built target doxygen-source-timestamp -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" [ 37%] Built target doxygen-version /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen/depgraphs make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen/depgraphs [ 37%] Built target taskassignment +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -[ 39%] Built target modularsimulator -/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... +[ 39%] Built target modularsimulator +/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'CLASS_DIAGRAMS' at line 15 of file 'Doxyfile-xml' has become obsolete. @@ -360008,9 +360364,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2024.2/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2024.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.2/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) /build/reproducible-path/gromacs-2024.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( The following warnings were produced by Doxygen: @@ -360253,20 +360609,20 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' [100%] Built target doxygen-xml /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/depend +/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-user.dir/DependInfo.cmake "--color=" -/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen/CMakeFiles/dep-graphs-dot.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' +cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2024.2/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2024.2 -B /build/reproducible-path/gromacs-2024.2/build/documentation -o /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen/depgraphs +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen/depgraphs -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake -/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' -cd /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2024.2/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2024.2 -B /build/reproducible-path/gromacs-2024.2/build/documentation -o /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen/depgraphs NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. @@ -360279,9 +360635,9 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' [100%] Built target dep-graphs-dot /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/depend +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-full.dir/DependInfo.cmake "--color=" -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/documentation' cd /build/reproducible-path/gromacs-2024.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/documentation' @@ -363610,117 +363966,117 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs 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VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 2%] Built target thread_mpi -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 2%] Built target scanner -[ 4%] Built target tng_io_obj -[ 4%] Built target release-version-info -[ 4%] Built target linearalgebra -[ 4%] Built target lmfit_objlib -[ 9%] Built target colvars_objlib -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -[ 9%] Built target options -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 9%] Built target energyanalysis +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +[ 0%] Built target lmfit_objlib +[ 0%] Built target scanner +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 0%] Built target linearalgebra +[ 2%] Built target thread_mpi make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 2%] Built target energyanalysis +[ 4%] Built target tng_io_obj +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 4%] Built target options +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 4%] Built target mdrun_objlib +[ 9%] Built target colvars_objlib +[ 6%] Built target release-version-info +[ 9%] Built target gmx_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [ 9%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -[ 9%] Built target gmx_objlib +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -[ 9%] Built target mdrun_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' @@ -363728,9 +364084,9 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -[ 9%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +[ 9%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' @@ -363746,83 +364102,83 @@ [ 97%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[ 97%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build [ 97%] Built target gmxapi -[100%] Built target nblib -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -[100%] Built target gmx /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +[100%] Built target nblib +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -[100%] Built target argon-forces-integration +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -[100%] Built target methane-water-integration +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' [100%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -[100%] Built target _gmxapi +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +cd /build/reproducible-path/gromacs-2024.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +[100%] Built target argon-forces-integration +[100%] Built target methane-water-integration +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi' +[100%] Built target _gmxapi [100%] Built target gmxapi_extension_ensemblepotential [100%] Built target gmxapi_extension_test /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend @@ -364480,119 +364836,119 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 2%] Built target tng_io_obj -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -[ 2%] Built target scanner make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -[ 4%] Built target thread_mpi -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -[ 4%] Built target lmfit_objlib -[ 4%] Built target release-version-info -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -[ 8%] Built target colvars_objlib +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +[ 2%] Built target thread_mpi +[ 2%] Built target scanner +[ 2%] Built target energyanalysis make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -[ 10%] Built target options -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -[ 10%] Built target energyanalysis -[ 12%] Built target linearalgebra -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +[ 4%] Built target tng_io_obj +[ 6%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 6%] Built target lmfit_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 12%] Built target mdrun_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +[ 6%] Built target mdrun_objlib +[ 6%] Built target release-version-info +[ 8%] Built target options +[ 8%] Built target gmx_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -[ 12%] Built target gmx_objlib -[ 14%] Built target pulling +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +[ 10%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +[ 14%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' @@ -364615,50 +364971,50 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' +make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build [ 95%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -[ 97%] Built target nblib +[ 97%] Built target gmxapi +[100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/mpi-dp /build/reproducible-path/gromacs-2024.2/build/mpi-dp/api/nblib/samples 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Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/mpi-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.2/build/mpi-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -365306,130 +365662,130 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/selection 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'/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic 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src/gromacs/CMakeFiles/colvars_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd 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'/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +[ 0%] Built target scanner +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 0%] Built target scanner [ 0%] Built target release-version-info [ 3%] Built target thread_mpi +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend [ 5%] Built target tng_io_obj -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend [ 5%] Built target lmfit_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/linearalgebra 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src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -[ 9%] Built target linearalgebra -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +[ 9%] Built target colvars_objlib +[ 9%] Built target linearalgebra +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +[ 11%] Built target options +[ 11%] Built target energyanalysis +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 11%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' [ 11%] Built target mdrun_objlib [ 11%] Built target gmx_objlib [ 13%] Built target pulling -[ 13%] Built target energyanalysis /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 13%] Built target taskassignment +make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' [ 15%] Built target modularsimulator +[ 15%] Built target taskassignment /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic 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/build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/share/template /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/share/template /build/reproducible-path/gromacs-2024.2/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic 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/build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/src/programs /build/reproducible-path/gromacs-2024.2/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build [ 92%] Built target template -[ 94%] Built target gmx -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -[ 96%] Built target nblib +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' +[ 94%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend +[ 96%] Built target gmxapi make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend -[ 98%] Built target gmxapi +cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' cd /build/reproducible-path/gromacs-2024.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" +[ 98%] Built target gmx make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic' [100%] Built target methane-water-integration [100%] Built target argon-forces-integration @@ -366244,120 +366600,120 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp 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/build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.2-Debian_2024.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.2-1 -P /build/reproducible-path/gromacs-2024.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' [ 0%] Built target scanner -[ 2%] Built target tng_io_obj -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 2%] Built target lmfit_objlib +[ 4%] Built target thread_mpi +[ 4%] Built target release-version-info +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +[ 4%] Built target lmfit_objlib +[ 6%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -[ 6%] Built target colvars_objlib +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -[ 10%] Built target thread_mpi -[ 10%] Built target release-version-info make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -[ 10%] Built target linearalgebra -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 12%] Built target options -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +[ 10%] Built target colvars_objlib +[ 10%] Built target linearalgebra +[ 12%] Built target options +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +[ 12%] Built target energyanalysis +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 12%] Built target mdrun_objlib +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 12%] Built target energyanalysis +[ 12%] Built target gmx_objlib [ 12%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -[ 12%] Built target gmx_objlib -[ 12%] Built target mdrun_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' @@ -366381,28 +366737,27 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.2/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[ 95%] Built target gmx -[100%] Built target gmxapi +[ 95%] Built target gmxapi [ 97%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' @@ -366411,17 +366766,18 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' cd /build/reproducible-path/gromacs-2024.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.2 /build/reproducible-path/gromacs-2024.2/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic-dp /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +[100%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' -[100%] Built target methane-water-integration [100%] Built target argon-forces-integration +[100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.2/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.2/build/basic-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -367085,7 +367441,7 @@ Now scanning "/build/reproducible-path/gromacs-2024.2/debian/gromacs-data/usr/share/doc", found 23450 files. Now have 23450 files in total. Removed 0 files due to nonunique device and inode. -Total size is 376664970 bytes or 359 MiB +Total size is 376668038 bytes or 359 MiB Removed 7971 files due to unique sizes from list. 15479 files left. Now eliminating candidates based on first bytes: removed 3329 files from list. 12150 files left. Now eliminating candidates based on last bytes: removed 1749 files from list. 10401 files left. @@ -375391,14 +375747,14 @@ dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a +dpkg-deb: building package 'gromacs' in '../gromacs_2024.2-1_arm64.deb'. +dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2024.2-1_arm64.deb'. dpkg-deb: building package 'libgromacs9-dbgsym' in '../libgromacs9-dbgsym_2024.2-1_arm64.deb'. +dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2024.2-1_arm64.deb'. dpkg-deb: building package 'libgromacs9' in '../libgromacs9_2024.2-1_arm64.deb'. dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2024.2-1_arm64.deb'. -dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2024.2-1_arm64.deb'. dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2024.2-1_arm64.deb'. dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2024.2-1_arm64.deb'. -dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2024.2-1_arm64.deb'. -dpkg-deb: building package 'gromacs' in '../gromacs_2024.2-1_arm64.deb'. dpkg-genbuildinfo --build=binary -O../gromacs_2024.2-1_arm64.buildinfo dpkg-genchanges --build=binary -O../gromacs_2024.2-1_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -375406,12 +375762,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/2128449/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/2128449/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/3144906 and its subdirectories -I: Current time: Mon Jun 3 08:47:51 -12 2024 -I: pbuilder-time-stamp: 1717447671 +I: removing directory /srv/workspace/pbuilder/2128449 and its subdirectories +I: Current time: Mon Jul 7 18:20:58 +14 2025 +I: pbuilder-time-stamp: 1751862058